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PUBCHEM-ZINC02817394

 MMsINC code: MMs02932228
Type: Neutral
Formula: C15H14Cl2N2O4S2
SMILES:   Clc1cccc(Cl)c1CSCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14Cl2N2O4S2/c16-12-4-3-5-13(17)11(12)10-24-9-8-18-25(22,23)15-7-2-1-6-14(15)19(20)21/h1-7,18H,8-10H2

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Potential Energy
Epot(MMFF94)=61.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.325 g/mol  logS: -6.24145  SlogP: 4.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974104  Sterimol/B1: 2.47828  Sterimol/B2: 3.84888  Sterimol/B3: 5.10023
  Sterimol/B4: 6.84278  Sterimol/L: 16.2577 
 
 Surface and Volume Properties
  Accessible surface: 613.396  Positive charged surface: 247.218  Negative charged surface: 366.178  Volume: 333.5
  Hydrophobic surface: 456.188  Hydrophilic surface: 157.208
 
 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.