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PUBCHEM-ZINC06796569

 MMsINC code: MMs03863727
Type: Neutral
Formula: C12H13N3O3S
SMILES:   s1c(NC(=O)c2n(ncc2)C)c(cc1C)C(OC)=O
InChI:   InChI=1/C12H13N3O3S/c1-7-6-8(12(17)18-3)11(19-7)14-10(16)9-4-5-13-15(9)2/h4-6H,1-3H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -2.49797  SlogP: 2.18812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134014  Sterimol/B1: 2.2943  Sterimol/B2: 2.40173  Sterimol/B3: 2.51889
  Sterimol/B4: 8.78808  Sterimol/L: 13.1757 
 
 Surface and Volume Properties
  Accessible surface: 498.947  Positive charged surface: 342.76  Negative charged surface: 156.187  Volume: 250.25
  Hydrophobic surface: 414.968  Hydrophilic surface: 83.979
 
 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.