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CHEMBRIDGE-ZINC01746983

 MMsINC code: MMs00695331
Type: Neutral
Formula: C18H13N3O5S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)C1=S
InChI:   InChI=1/C18H13N3O5S2/c22-14-7-6-12(21(25)26)9-13(14)19-16(23)10-20-17(24)15(28-18(20)27)8-11-4-2-1-3-5-11/h1-9,22H,10H2,(H,19,23)/b15-8-

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Potential Energy
Epot(MMFF94)=112.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.45 g/mol  logS: -6.66266  SlogP: 3.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713542  Sterimol/B1: 4.14924  Sterimol/B2: 4.62213  Sterimol/B3: 5.61269
  Sterimol/B4: 5.76616  Sterimol/L: 18.1406 
 
 Surface and Volume Properties
  Accessible surface: 639.934  Positive charged surface: 278.049  Negative charged surface: 361.886  Volume: 342.5
  Hydrophobic surface: 346.119  Hydrophilic surface: 293.815
 
 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: no related molecules available.