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PUBCHEM-ZINC06145408

 MMsINC code: MMs03562619
Type: Neutral
Formula: C9H8N2O3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CC#N
InChI:   InChI=1/C9H8N2O3S/c1-14-9(13)6-3-5-15-8(6)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.24 g/mol  logS: -2.193  SlogP: 1.38688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158503  Sterimol/B1: 2.04369  Sterimol/B2: 2.37629  Sterimol/B3: 2.37695
  Sterimol/B4: 7.39027  Sterimol/L: 14.2173 
 
 Surface and Volume Properties
  Accessible surface: 418.523  Positive charged surface: 247.45  Negative charged surface: 171.073  Volume: 193.125
  Hydrophobic surface: 268.194  Hydrophilic surface: 150.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.