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CHEMBRIDGE-ZINC00179296

 MMsINC code: MMs00593331
Type: Neutral
Formula: C10H11N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C10H11N3O3S/c1-6-11-10(13-12-6)17-5-7-3-4-8(16-7)9(14)15-2/h3-4H,5H2,1-2H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.282 g/mol  logS: -3.65293  SlogP: 2.05142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579586  Sterimol/B1: 2.33113  Sterimol/B2: 3.63718  Sterimol/B3: 5.26082
  Sterimol/B4: 5.41421  Sterimol/L: 15.8595 
 
 Surface and Volume Properties
  Accessible surface: 490.478  Positive charged surface: 311.045  Negative charged surface: 179.433  Volume: 221.125
  Hydrophobic surface: 300.475  Hydrophilic surface: 190.003
 
 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.