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CHEMBRIDGE-ZINC04750291

 MMsINC code: MMs00783763
Type: Neutral
Formula: C17H10ClFN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc3c(CCC3)c1C#N)cccc2F
InChI:   InChI=1/C17H10ClFN2OS2/c18-14-13-10(19)4-2-6-12(13)23-15(14)16(22)21-17-9(7-20)8-3-1-5-11(8)24-17/h2,4,6H,1,3,5H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=85.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.863 g/mol  logS: -6.92702  SlogP: 5.36792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697729  Sterimol/B1: 2.63902  Sterimol/B2: 2.86128  Sterimol/B3: 4.70691
  Sterimol/B4: 5.68656  Sterimol/L: 17.8884 
 
 Surface and Volume Properties
  Accessible surface: 575.177  Positive charged surface: 276.894  Negative charged surface: 292.748  Volume: 307.375
  Hydrophobic surface: 476.827  Hydrophilic surface: 98.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.