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KEYORGANICS-ZINC00123316

 MMsINC code: MMs02092529
Type: Neutral
Formula: C15H10Cl2N2S
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1Sc1ccc(Cl)cc1
InChI:   InChI=1/C15H10Cl2N2S/c16-11-3-1-10(2-4-11)15-14(9-18-19-15)20-13-7-5-12(17)6-8-13/h1-9H,(H,18,19)

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Potential Energy
Epot(MMFF94)=61.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.231 g/mol  logS: -6.52994  SlogP: 5.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741535  Sterimol/B1: 3.46605  Sterimol/B2: 3.81451  Sterimol/B3: 4.18198
  Sterimol/B4: 5.20795  Sterimol/L: 17.0803 
 
 Surface and Volume Properties
  Accessible surface: 521.309  Positive charged surface: 210.901  Negative charged surface: 310.408  Volume: 276.125
  Hydrophobic surface: 439.33  Hydrophilic surface: 81.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.