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CHEMBRIDGE-ZINC00281402

MMsINC code: MMs00600775

Type: Neutral
Formula: C10H8N2OS
SMILES:   S=C1NC(=CC(=O)N1)c1ccccc1
InChI:   InChI=1/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.253 g/mol  logS: -3.71471  SlogP: 1.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.7432e-07  Sterimol/B1: 2.33161  Sterimol/B2: 2.33439  Sterimol/B3: 4.10204
  Sterimol/B4: 4.84097  Sterimol/L: 12.088 
 
 Surface and Volume Properties
  Accessible surface: 382.67  Positive charged surface: 162.18  Negative charged surface: 220.49  Volume: 182.25
  Hydrophobic surface: 215.243  Hydrophilic surface: 167.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.