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PUBCHEM-ZINC06169188

 MMsINC code: MMs03577592
Type: Neutral
Formula: C9H12N2O3S2
SMILES:   S(CC(=O)N(C)C)C(=S)N1C(=O)CCC1=O
InChI:   InChI=1/C9H12N2O3S2/c1-10(2)8(14)5-16-9(15)11-6(12)3-4-7(11)13/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.338 g/mol  logS: -2.71212  SlogP: 0.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191711  Sterimol/B1: 2.5132  Sterimol/B2: 2.51448  Sterimol/B3: 2.75486
  Sterimol/B4: 5.52744  Sterimol/L: 14.3179 
 
 Surface and Volume Properties
  Accessible surface: 450.77  Positive charged surface: 289.449  Negative charged surface: 161.321  Volume: 220.5
  Hydrophobic surface: 265.195  Hydrophilic surface: 185.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.