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VITASM-ZINC04704595

 MMsINC code: MMs03958998
Type: Neutral
Formula: C15H14ClNO6S2
SMILES:   ClC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H14ClNO6S2/c16-12(10-24(20,21)14-4-2-1-3-5-14)11-25(22,23)15-8-6-13(7-9-15)17(18)19/h1-9,12H,10-11H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.863 g/mol  logS: -5.01611  SlogP: 2.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759784  Sterimol/B1: 2.47319  Sterimol/B2: 3.57792  Sterimol/B3: 3.93272
  Sterimol/B4: 6.38396  Sterimol/L: 18.0908 
 
 Surface and Volume Properties
  Accessible surface: 590.575  Positive charged surface: 225.408  Negative charged surface: 365.168  Volume: 317
  Hydrophobic surface: 371.603  Hydrophilic surface: 218.972
 
 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.