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SIAL-ZINC00392560

 MMsINC code: MMs03912113
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(CC(OC)=O)c1nc(cc(OC)n1)C
InChI:   InChI=1/C9H12N2O3S/c1-6-4-7(13-2)11-9(10-6)15-5-8(12)14-3/h4H,5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -2.99408  SlogP: 1.05872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193575  Sterimol/B1: 2.37663  Sterimol/B2: 2.42998  Sterimol/B3: 2.51201
  Sterimol/B4: 7.4943  Sterimol/L: 14.5085 
 
 Surface and Volume Properties
  Accessible surface: 450.646  Positive charged surface: 317.669  Negative charged surface: 132.977  Volume: 205.5
  Hydrophobic surface: 321.51  Hydrophilic surface: 129.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.