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IFLAB-ZINC03865404

 MMsINC code: MMs02005681
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C=CN=1
InChI:   InChI=1/C13H12N2O3S/c1-18-12(17)10-4-2-9(3-5-10)8-19-13-14-7-6-11(16)15-13/h2-7H,8H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -3.86407  SlogP: 1.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439166  Sterimol/B1: 2.53976  Sterimol/B2: 3.43402  Sterimol/B3: 3.7857
  Sterimol/B4: 4.50629  Sterimol/L: 17.4173 
 
 Surface and Volume Properties
  Accessible surface: 509.041  Positive charged surface: 326.451  Negative charged surface: 182.59  Volume: 248
  Hydrophobic surface: 341.129  Hydrophilic surface: 167.912
 
 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.