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PUBCHEM-ZINC03816185

 MMsINC code: MMs03077188
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1c2c(N(CCNC2=O)Cc2cc(OC)ccc2)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C19H17N3O4S/c1-26-14-4-2-3-12(9-14)11-21-8-7-20-19(23)18-17(21)15-10-13(22(24)25)5-6-16(15)27-18/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=156.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.86912  SlogP: 3.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359417  Sterimol/B1: 3.18456  Sterimol/B2: 3.23122  Sterimol/B3: 5.51383
  Sterimol/B4: 7.00193  Sterimol/L: 16.1532 
 
 Surface and Volume Properties
  Accessible surface: 575.124  Positive charged surface: 313.844  Negative charged surface: 256.615  Volume: 334.375
  Hydrophobic surface: 404.329  Hydrophilic surface: 170.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.