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PUBCHEM-ZINC03028679

 MMsINC code: MMs02982613
Type: Neutral
Formula: C18H18Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1CO\N=C\c1cc([N+](=O)[O-])c(SC(C)(C)C)cc1
InChI:   InChI=1/C18H18Cl2N2O3S/c1-18(2,3)26-17-7-4-12(8-16(17)22(23)24)10-21-25-11-13-5-6-14(19)9-15(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)=155.017 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: 0.0197437  Sterimol/B1: 2.32836  Sterimol/B2: 3.80845  Sterimol/B3: 4.86345
  Sterimol/B4: 7.98496  Sterimol/L: 20.546 
 
 Surface and Volume Properties
  Accessible surface: 663.619  Positive charged surface: 302.908  Negative charged surface: 360.711  Volume: 355.375
  Hydrophobic surface: 487.757  Hydrophilic surface: 175.862
 
 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.