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MAYBRIDGE-ZINC00132101

 MMsINC code: MMs02137561
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(CC=1NC(=O)NC(=O)C=1)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O2S/c1-8-2-4-10(5-3-8)17-7-9-6-11(15)14-12(16)13-9/h2-6H,7H2,1H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -4.00151  SlogP: 1.81042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502772  Sterimol/B1: 2.89898  Sterimol/B2: 3.04459  Sterimol/B3: 3.59374
  Sterimol/B4: 4.19696  Sterimol/L: 15.2054 
 
 Surface and Volume Properties
  Accessible surface: 462.313  Positive charged surface: 240.255  Negative charged surface: 222.058  Volume: 224.75
  Hydrophobic surface: 272.061  Hydrophilic surface: 190.252
 
 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.