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KEYORGANICS-ZINC04105270

 MMsINC code: MMs02123080
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(cc(Cl)c1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H10Cl2N2O4S/c14-10-5-9(6-11(15)7-10)8-16-22(20,21)13-4-2-1-3-12(13)17(18)19/h1-7,16H,8H2

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Potential Energy
Epot(MMFF94)=39.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.24957  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113689  Sterimol/B1: 2.29559  Sterimol/B2: 4.6611  Sterimol/B3: 5.02778
  Sterimol/B4: 5.70374  Sterimol/L: 14.5169 
 
 Surface and Volume Properties
  Accessible surface: 528.111  Positive charged surface: 172.465  Negative charged surface: 355.646  Volume: 279.25
  Hydrophobic surface: 398.078  Hydrophilic surface: 130.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.