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ASINEX-ZINC00134377

 MMsINC code: MMs00080828
Type: Neutral
Formula: C15H10N2O3S
SMILES:   S=C1NC(=O)C(=Cc2oc(cc2)-c2ccccc2)C(=O)N1
InChI:   InChI=1/C15H10N2O3S/c18-13-11(14(19)17-15(21)16-13)8-10-6-7-12(20-10)9-4-2-1-3-5-9/h1-8H,(H2,16,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.322 g/mol  logS: -6.21113  SlogP: 1.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308433  Sterimol/B1: 2.71643  Sterimol/B2: 3.33437  Sterimol/B3: 3.8773
  Sterimol/B4: 6.73141  Sterimol/L: 15.0071 
 
 Surface and Volume Properties
  Accessible surface: 504.548  Positive charged surface: 240.204  Negative charged surface: 264.344  Volume: 260.25
  Hydrophobic surface: 298.339  Hydrophilic surface: 206.209
 
 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.