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ASINEX-ZINC02472864

 MMsINC code: MMs00272165
Type: Neutral
Formula: C18H12Cl2N2OS
SMILES:   Clc1c(cccc1Cl)\C=C/1\Sc2n(c3cc(C)c(cc3n2)C)C\1=O
InChI:   InChI=1/C18H12Cl2N2OS/c1-9-6-13-14(7-10(9)2)22-17(23)15(24-18(22)21-13)8-11-4-3-5-12(19)16(11)20/h3-8H,1-2H3/b15-8-

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Potential Energy
Epot(MMFF94)=116.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.279 g/mol  logS: -8.01786  SlogP: 5.74694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866865  Sterimol/B1: 2.65695  Sterimol/B2: 2.92771  Sterimol/B3: 3.15267
  Sterimol/B4: 5.8813  Sterimol/L: 18.2963 
 
 Surface and Volume Properties
  Accessible surface: 573.806  Positive charged surface: 236.939  Negative charged surface: 336.867  Volume: 317.75
  Hydrophobic surface: 491.589  Hydrophilic surface: 82.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.