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NCID-ZINC01610851

 MMsINC code: MMs02261668
Type: Neutral
Formula: C10H5NS3
SMILES:   S1SC(=S)C(C#N)=C1c1ccccc1
InChI:   InChI=1/C10H5NS3/c11-6-8-9(13-14-10(8)12)7-4-2-1-3-5-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.355 g/mol  logS: -6.20188  SlogP: 3.64368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636552  Sterimol/B1: 3.12978  Sterimol/B2: 3.199  Sterimol/B3: 4.11264
  Sterimol/B4: 4.52664  Sterimol/L: 12.5976 
 
 Surface and Volume Properties
  Accessible surface: 400.989  Positive charged surface: 121.975  Negative charged surface: 279.014  Volume: 199.25
  Hydrophobic surface: 272.909  Hydrophilic surface: 128.08
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.