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ASINEX-ZINC00858129

 MMsINC code: MMs00196159
Type: Neutral
Formula: C17H17N3O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C17H17N3O4S/c1-11-6-7-12(20(23)24)10-13(11)18-16(21)14-4-2-8-19(14)17(22)15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,18,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=117.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -4.7312  SlogP: 3.20802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157447  Sterimol/B1: 2.28707  Sterimol/B2: 3.68152  Sterimol/B3: 6.5103
  Sterimol/B4: 6.66544  Sterimol/L: 15.5354 
 
 Surface and Volume Properties
  Accessible surface: 581.986  Positive charged surface: 292.637  Negative charged surface: 289.349  Volume: 314.5
  Hydrophobic surface: 453.18  Hydrophilic surface: 128.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.