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CHEMSTAR-ZINC04109399

 MMsINC code: MMs01103807
Type: Neutral
Formula: C29H34F3N3S
SMILES:   S1c2c(N(c3c1cccc3)CCN1CCN(CC1)C1C3CC4CC1CC(C3)C4)cc(cc2)C(F)
(F)F
InChI:   InChI=1/C29H34F3N3S/c30-29(31,32)23-5-6-27-25(18-23)35(24-3-1-2-4-26(24)36-27)12-9-33-7-10-34(11-8-33)28-21-14-19-13-20(16-21)17-22(28)15-19/h1-6,18-22,28H,7-17H2/t19-,20+,21-,22+,28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.672 g/mol  logS: -7.44241  SlogP: 7.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530098  Sterimol/B1: 2.44501  Sterimol/B2: 3.75073  Sterimol/B3: 4.13025
  Sterimol/B4: 10.7847  Sterimol/L: 18.8042 
 
 Surface and Volume Properties
  Accessible surface: 733.829  Positive charged surface: 462.447  Negative charged surface: 271.381  Volume: 473.875
  Hydrophobic surface: 593.733  Hydrophilic surface: 140.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01103808
CHEMSTAR-ZINC04109399


MMs01103809
CHEMSTAR-ZINC04109399