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ENAMINE-ZINC06167963

 MMsINC code: MMs01659234
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(=O)(=O)(NC(=O)Nc1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C13H13N3O3S/c1-10-2-4-12(5-3-10)20(18,19)16-13(17)15-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.35233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -2.69092  SlogP: 1.90042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728371  Sterimol/B1: 2.72824  Sterimol/B2: 2.73244  Sterimol/B3: 4.49018
  Sterimol/B4: 7.59729  Sterimol/L: 14.831 
 
 Surface and Volume Properties
  Accessible surface: 502.533  Positive charged surface: 298.964  Negative charged surface: 203.569  Volume: 253.375
  Hydrophobic surface: 362.709  Hydrophilic surface: 139.824
 
 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


MMs01659235
ENAMINE-ZINC06167963