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CHEMBRIDGE-ZINC04998323

 MMsINC code: MMs00824819
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1cccc1C(=O)Nc1cc([N+](=O)[O-])c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C17H19N3O3S/c1-12-6-8-19(9-7-12)14-5-4-13(11-15(14)20(22)23)18-17(21)16-3-2-10-24-16/h2-5,10-12H,6-9H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=128.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -5.14855  SlogP: 4.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405236  Sterimol/B1: 3.57028  Sterimol/B2: 3.73982  Sterimol/B3: 4.08834
  Sterimol/B4: 5.02107  Sterimol/L: 18.8 
 
 Surface and Volume Properties
  Accessible surface: 573.596  Positive charged surface: 317.239  Negative charged surface: 256.357  Volume: 314.25
  Hydrophobic surface: 439.663  Hydrophilic surface: 133.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.