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PUBCHEM-ZINC05378844

 MMsINC code: MMs03251612
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S1CCN=C1NC(=O)c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C12H12N2O3S/c1-8(15)17-10-4-2-9(3-5-10)11(16)14-12-13-6-7-18-12/h2-5H,6-7H2,1H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.56329  SlogP: 1.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184783  Sterimol/B1: 2.81266  Sterimol/B2: 3.04649  Sterimol/B3: 3.22454
  Sterimol/B4: 4.3279  Sterimol/L: 16.4892 
 
 Surface and Volume Properties
  Accessible surface: 480.91  Positive charged surface: 294.235  Negative charged surface: 186.675  Volume: 232
  Hydrophobic surface: 333.789  Hydrophilic surface: 147.121
 
 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.