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PUBCHEM-ZINC03028683

 MMsINC code: MMs02982615
Type: Neutral
Formula: C18H18Cl2N2O3S
SMILES:   Clc1cccc(Cl)c1CO\N=C\c1cc([N+](=O)[O-])c(SC(C)(C)C)cc1
InChI:   InChI=1/C18H18Cl2N2O3S/c1-18(2,3)26-17-8-7-12(9-16(17)22(23)24)10-21-25-11-13-14(19)5-4-6-15(13)20/h4-10H,11H2,1-3H3/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.325 g/mol  logS: -7.64828  SlogP: 6.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472049  Sterimol/B1: 2.55631  Sterimol/B2: 3.50364  Sterimol/B3: 5.98493
  Sterimol/B4: 7.95891  Sterimol/L: 19.3426 
 
 Surface and Volume Properties
  Accessible surface: 657.924  Positive charged surface: 306.859  Negative charged surface: 351.065  Volume: 352.125
  Hydrophobic surface: 481.301  Hydrophilic surface: 176.623
 
 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.