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PUBCHEM-ZINC03028599

 MMsINC code: MMs02982606
Type: Neutral
Formula: C20H14Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1CO\N=C\c1cc([N+](=O)[O-])c(Sc2ccccc2)cc1
InChI:   InChI=1/C20H14Cl2N2O3S/c21-16-8-7-15(18(22)11-16)13-27-23-12-14-6-9-20(19(10-14)24(25)26)28-17-4-2-1-3-5-17/h1-12H,13H2/b23-12+

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Potential Energy
Epot(MMFF94)=111.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.315 g/mol  logS: -8.49051  SlogP: 6.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245665  Sterimol/B1: 2.53918  Sterimol/B2: 3.60484  Sterimol/B3: 3.75208
  Sterimol/B4: 9.79951  Sterimol/L: 19.7738 
 
 Surface and Volume Properties
  Accessible surface: 686.966  Positive charged surface: 293.403  Negative charged surface: 393.562  Volume: 368.125
  Hydrophobic surface: 557.11  Hydrophilic surface: 129.856
 
 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.