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PUBCHEM-ZINC00338818

 MMsINC code: MMs02658630
Type: Neutral
Formula: C10H6ClNS
SMILES:   Clc1c2c(sc1C#N)cccc2C
InChI:   InChI=1/C10H6ClNS/c1-6-3-2-4-7-9(6)10(11)8(5-12)13-7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.684 g/mol  logS: -4.59737  SlogP: 3.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168174  Sterimol/B1: 1.969  Sterimol/B2: 2.17586  Sterimol/B3: 2.50658
  Sterimol/B4: 6.83368  Sterimol/L: 11.7058 
 
 Surface and Volume Properties
  Accessible surface: 370.823  Positive charged surface: 147.967  Negative charged surface: 217.573  Volume: 180.75
  Hydrophobic surface: 294.613  Hydrophilic surface: 76.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.