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MAYBRIDGE-ZINC02150068

 MMsINC code: MMs02158697
Type: Neutral
Formula: C16H11ClN2S2
SMILES:   Clc1cc2c(sc(-c3nc(SCC#C)ncc3)c2C)cc1
InChI:   InChI=1/C16H11ClN2S2/c1-3-8-20-16-18-7-6-13(19-16)15-10(2)12-9-11(17)4-5-14(12)21-15/h1,4-7,9H,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.863 g/mol  logS: -7.5887  SlogP: 5.04543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574532  Sterimol/B1: 2.38617  Sterimol/B2: 2.51217  Sterimol/B3: 3.04084
  Sterimol/B4: 6.71345  Sterimol/L: 17.9259 
 
 Surface and Volume Properties
  Accessible surface: 558.446  Positive charged surface: 239.843  Negative charged surface: 313.308  Volume: 295.5
  Hydrophobic surface: 476.363  Hydrophilic surface: 82.083
 
 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: 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.