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CHEMDIV-ZINC00263534

 MMsINC code: MMs00847960
Type: Neutral
Formula: C14H11ClN2OS2
SMILES:   Clc1sc(cc1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C14H11ClN2OS2/c15-12-6-5-11(19-12)13(18)17-14-9(7-16)8-3-1-2-4-10(8)20-14/h5-6H,1-4H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.84 g/mol  logS: -5.61184  SlogP: 4.46572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154741  Sterimol/B1: 2.85346  Sterimol/B2: 2.92427  Sterimol/B3: 2.97431
  Sterimol/B4: 6.73308  Sterimol/L: 16.6589 
 
 Surface and Volume Properties
  Accessible surface: 523.323  Positive charged surface: 246.768  Negative charged surface: 276.555  Volume: 275
  Hydrophobic surface: 421.731  Hydrophilic surface: 101.592
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.