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CHEMBRIDGE-ZINC00522107

 MMsINC code: MMs00630880
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C13H13N3O3S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-15-10(14)6-11(17)16-13/h2-6H,7H2,1H3,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.54967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.91019  SlogP: 1.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471226  Sterimol/B1: 2.86199  Sterimol/B2: 4.00804  Sterimol/B3: 4.26927
  Sterimol/B4: 4.50333  Sterimol/L: 17.4622 
 
 Surface and Volume Properties
  Accessible surface: 527.714  Positive charged surface: 335.838  Negative charged surface: 191.876  Volume: 258.875
  Hydrophobic surface: 285.51  Hydrophilic surface: 242.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.