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IBS-ZINC00171191

 MMsINC code: MMs01731075
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S=C1N2C(CC(O)C2)C(=O)N1c1ccccc1
InChI:   InChI=1/C12H12N2O2S/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.37233  SlogP: 0.7533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932676  Sterimol/B1: 3.06684  Sterimol/B2: 3.72403  Sterimol/B3: 3.99039
  Sterimol/B4: 4.64904  Sterimol/L: 13.3821 
 
 Surface and Volume Properties
  Accessible surface: 445.046  Positive charged surface: 254.649  Negative charged surface: 190.397  Volume: 222.125
  Hydrophobic surface: 295.652  Hydrophilic surface: 149.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.