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IBS-ZINC04318659

 MMsINC code: MMs01884612
Type: Neutral
Formula: C17H18N2O6S2
SMILES:   s1cccc1CN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChI:   InChI=1/C17H18N2O6S2/c20-17(11-25-15-5-3-13(4-6-15)19(21)22)18(10-16-2-1-8-26-16)14-7-9-27(23,24)12-14/h1-6,8,14H,7,9-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=106.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.471 g/mol  logS: -4.32842  SlogP: 2.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944699  Sterimol/B1: 2.51444  Sterimol/B2: 3.21918  Sterimol/B3: 4.62325
  Sterimol/B4: 9.39152  Sterimol/L: 16.4626 
 
 Surface and Volume Properties
  Accessible surface: 614.532  Positive charged surface: 273.868  Negative charged surface: 340.664  Volume: 341
  Hydrophobic surface: 423.462  Hydrophilic surface: 191.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.