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IBS-ZINC02270082

 MMsINC code: MMs01819821
Type: Neutral
Formula: C19H15N3O5S
SMILES:   s1cccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NCc1occc1
InChI:   InChI=1/C19H15N3O5S/c23-18(20-12-15-6-2-8-27-15)16(21-19(24)17-7-3-9-28-17)11-13-4-1-5-14(10-13)22(25)26/h1-11H,12H2,(H,20,23)(H,21,24)/b16-11-

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Potential Energy
Epot(MMFF94)=110.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.411 g/mol  logS: -6.15922  SlogP: 3.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455611  Sterimol/B1: 2.95412  Sterimol/B2: 3.99089  Sterimol/B3: 5.90664
  Sterimol/B4: 6.05508  Sterimol/L: 17.7939 
 
 Surface and Volume Properties
  Accessible surface: 628.974  Positive charged surface: 266.323  Negative charged surface: 362.651  Volume: 345.25
  Hydrophobic surface: 465.425  Hydrophilic surface: 163.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.