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MAYBRIDGE-ZINC00130160

 MMsINC code: MMs02137106
Type: Neutral
Formula: C12H8N2O2S
SMILES:   s1c2c(N=C(OC2=O)C2CC2)c2cccnc12
InChI:   InChI=1/C12H8N2O2S/c15-12-9-8(14-10(16-12)6-3-4-6)7-2-1-5-13-11(7)17-9/h1-2,5-6H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.274 g/mol  logS: -4.21583  SlogP: 2.9067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313796  Sterimol/B1: 2.50739  Sterimol/B2: 2.88493  Sterimol/B3: 3.20122
  Sterimol/B4: 7.17078  Sterimol/L: 13.4785 
 
 Surface and Volume Properties
  Accessible surface: 431.266  Positive charged surface: 228.279  Negative charged surface: 197.164  Volume: 211.5
  Hydrophobic surface: 289.847  Hydrophilic surface: 141.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.