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NCID-ZINC00966806

 MMsINC code: MMs02218084
Type: Neutral
Formula: C7H5NS
SMILES:   s1c2c(ccnc2)cc1
InChI:   InChI=1/C7H5NS/c1-3-8-5-7-6(1)2-4-9-7/h1-5H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.19 g/mol  logS: -1.62717  SlogP: 2.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.6035e-07  Sterimol/B1: 2.18255  Sterimol/B2: 2.18745  Sterimol/B3: 2.5632
  Sterimol/B4: 5.2732  Sterimol/L: 9.5748 
 
 Surface and Volume Properties
  Accessible surface: 290.091  Positive charged surface: 162.369  Negative charged surface: 122.186  Volume: 125.375
  Hydrophobic surface: 274.32  Hydrophilic surface: 15.771
 
 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.