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CHEMBRIDGE-ZINC01182227

 MMsINC code: MMs00682507
Type: Neutral
Formula: C18H19N3O4S
SMILES:   s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H19N3O4S/c1-2-19-17(23)15-13-5-3-4-6-14(13)26-18(15)20-16(22)11-7-9-12(10-8-11)21(24)25/h7-10H,2-6H2,1H3,(H,19,23)(H,20,22)

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Potential Energy
Epot(MMFF94)=84.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -5.67226  SlogP: 3.53704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343173  Sterimol/B1: 2.13051  Sterimol/B2: 2.51952  Sterimol/B3: 4.68539
  Sterimol/B4: 9.86955  Sterimol/L: 17.7134 
 
 Surface and Volume Properties
  Accessible surface: 623.983  Positive charged surface: 350.258  Negative charged surface: 273.725  Volume: 331.125
  Hydrophobic surface: 447.621  Hydrophilic surface: 176.362
 
 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.