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IFLAB-ZINC05298808

 MMsINC code: MMs02089232
Type: Neutral
Formula: C15H15N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H15N3O5S2/c19-15(16-11-4-1-5-12(10-11)18(20)21)13-6-2-8-17(13)25(22,23)14-7-3-9-24-14/h1,3-5,7,9-10,13H,2,6,8H2,(H,16,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=97.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.433 g/mol  logS: -4.60249  SlogP: 2.4481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124811  Sterimol/B1: 2.61968  Sterimol/B2: 3.67414  Sterimol/B3: 5.46453
  Sterimol/B4: 7.53838  Sterimol/L: 15.5434 
 
 Surface and Volume Properties
  Accessible surface: 580.846  Positive charged surface: 270.266  Negative charged surface: 310.58  Volume: 310.375
  Hydrophobic surface: 429.263  Hydrophilic surface: 151.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.