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CHEMBRIDGE-ZINC02767835

 MMsINC code: MMs00715936
Type: Neutral
Formula: C18H19N3O6S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H19N3O6S/c1-5-27-18(24)13-10(2)14(17(23)20(3)4)28-16(13)19-15(22)11-6-8-12(9-7-11)21(25)26/h6-9H,5H2,1-4H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=147.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.431 g/mol  logS: -5.17258  SlogP: 3.09552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352659  Sterimol/B1: 2.12187  Sterimol/B2: 2.44669  Sterimol/B3: 4.94598
  Sterimol/B4: 10.4875  Sterimol/L: 17.7677 
 
 Surface and Volume Properties
  Accessible surface: 651.75  Positive charged surface: 380.938  Negative charged surface: 270.812  Volume: 351.75
  Hydrophobic surface: 457.057  Hydrophilic surface: 194.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.