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COMGENEX-ZINC06777691

 MMsINC code: MMs01210043
Type: Neutral
Formula: C20H27F2N3O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)N2CCN(CC2)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C20H27F2N3O2S/c1-13(2)10-17(19(27)24-8-6-23(3)7-9-24)25-18(26)12-28-20(25)15-5-4-14(21)11-16(15)22/h4-5,11,13,17,20H,6-10,12H2,1-3H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.517 g/mol  logS: -4.70916  SlogP: 2.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221367  Sterimol/B1: 3.8577  Sterimol/B2: 4.57024  Sterimol/B3: 4.73512
  Sterimol/B4: 8.19654  Sterimol/L: 13.6576 
 
 Surface and Volume Properties
  Accessible surface: 609.801  Positive charged surface: 408.911  Negative charged surface: 200.89  Volume: 375.75
  Hydrophobic surface: 507.665  Hydrophilic surface: 102.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01210044
COMGENEX-ZINC06777691