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CHEMBRIDGE-ZINC00179303

 MMsINC code: MMs00593333
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)CC
InChI:   InChI=1/C11H13N3O3S/c1-3-9-12-11(14-13-9)18-6-7-4-5-8(17-7)10(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -3.8547  SlogP: 2.30537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579013  Sterimol/B1: 2.30142  Sterimol/B2: 3.9553  Sterimol/B3: 4.68569
  Sterimol/B4: 5.49081  Sterimol/L: 16.5742 
 
 Surface and Volume Properties
  Accessible surface: 516.966  Positive charged surface: 346.736  Negative charged surface: 170.23  Volume: 238.25
  Hydrophobic surface: 314.28  Hydrophilic surface: 202.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.