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PUBCHEM-ZINC06523298

MMsINC code: MMs03781448

Type: Neutral
Formula: C11H10N2S
SMILES:   S(c1ccccc1C)c1ncccn1
InChI:   InChI=1/C11H10N2S/c1-9-5-2-3-6-10(9)14-11-12-7-4-8-13-11/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -3.89521  SlogP: 2.93622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170182  Sterimol/B1: 2.3314  Sterimol/B2: 3.91246  Sterimol/B3: 4.15048
  Sterimol/B4: 6.04227  Sterimol/L: 11.9761 
 
 Surface and Volume Properties
  Accessible surface: 398.837  Positive charged surface: 244.303  Negative charged surface: 154.534  Volume: 197.375
  Hydrophobic surface: 342.634  Hydrophilic surface: 56.203
 
 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.