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PUBCHEM-ZINC06734602

 MMsINC code: MMs03849271
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NC)\C#N
InChI:   InChI=1/C15H13N3O4S/c1-18-15(19)11(9-16)8-12-4-7-14(22-12)10-2-5-13(6-3-10)23(17,20)21/h2-8H,1H3,(H,18,19)(H2,17,20,21)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -4.79715  SlogP: 1.24698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152556  Sterimol/B1: 2.66939  Sterimol/B2: 2.93469  Sterimol/B3: 3.04485
  Sterimol/B4: 7.09031  Sterimol/L: 17.4117 
 
 Surface and Volume Properties
  Accessible surface: 552.733  Positive charged surface: 306.07  Negative charged surface: 246.664  Volume: 287.125
  Hydrophobic surface: 322.083  Hydrophilic surface: 230.65
 
 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


MMs03849272
PUBCHEM-ZINC06734602