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NCID-ZINC01692892

 MMsINC code: MMs02324494
Type: Neutral
Formula: C27H35F3N4S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCN1CCCCC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C27H35F3N4S/c28-27(29,30)22-9-10-26-24(21-22)34(23-7-2-3-8-25(23)35-26)14-6-13-32-16-19-33(20-17-32)18-15-31-11-4-1-5-12-31/h2-3,7-10,21H,1,4-6,11-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.665 g/mol  logS: -5.59518  SlogP: 6.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581423  Sterimol/B1: 3.15425  Sterimol/B2: 4.06504  Sterimol/B3: 4.54579
  Sterimol/B4: 10.5311  Sterimol/L: 21.1253 
 
 Surface and Volume Properties
  Accessible surface: 800.58  Positive charged surface: 529.835  Negative charged surface: 270.745  Volume: 476.375
  Hydrophobic surface: 651.45  Hydrophilic surface: 149.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02324496
NCID-ZINC01692892


MMs02324495
NCID-ZINC01692892