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PUBCHEM-ZINC03028687

 MMsINC code: MMs02982616
Type: Neutral
Formula: C17H16Cl2N2O3S
SMILES:   Clc1cccc(Cl)c1CO\N=C\c1cc([N+](=O)[O-])c(SC(C)C)cc1
InChI:   InChI=1/C17H16Cl2N2O3S/c1-11(2)25-17-7-6-12(8-16(17)21(22)23)9-20-24-10-13-14(18)4-3-5-15(13)19/h3-9,11H,10H2,1-2H3/b20-9+

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Potential Energy
Epot(MMFF94)=106.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.298 g/mol  logS: -7.32107  SlogP: 6.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416706  Sterimol/B1: 2.56857  Sterimol/B2: 3.6041  Sterimol/B3: 5.81917
  Sterimol/B4: 7.95345  Sterimol/L: 19.4205 
 
 Surface and Volume Properties
  Accessible surface: 641.955  Positive charged surface: 298.893  Negative charged surface: 343.062  Volume: 339.5
  Hydrophobic surface: 477.602  Hydrophilic surface: 164.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.