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ENAMINE-ZINC00946501

 MMsINC code: MMs01236369
Type: Neutral
Formula: C17H15N3O4S2
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C17H15N3O4S2/c1-24-13-6-2-11(3-7-13)10-15-16(21)20-17(25-15)19-12-4-8-14(9-5-12)26(18,22)23/h2-10H,1H3,(H2,18,22,23)(H,19,20,21)/b15-10-

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Potential Energy
Epot(MMFF94)=80.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.456 g/mol  logS: -5.28628  SlogP: 2.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145584  Sterimol/B1: 2.61448  Sterimol/B2: 3.41298  Sterimol/B3: 3.53938
  Sterimol/B4: 5.50265  Sterimol/L: 20.8895 
 
 Surface and Volume Properties
  Accessible surface: 623.678  Positive charged surface: 342.478  Negative charged surface: 281.2  Volume: 326.25
  Hydrophobic surface: 369.359  Hydrophilic surface: 254.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01236370
ENAMINE-ZINC00946501