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ASINEX-ZINC00907363

 MMsINC code: MMs00215486
Type: Neutral
Formula: C17H15Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H15Cl2N3OS/c1-2-22-16(11-4-7-14(23)8-5-11)20-21-17(22)24-10-12-3-6-13(18)9-15(12)19/h3-9,23H,2,10H2,1H3

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Potential Energy
Epot(MMFF94)=64.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.299 g/mol  logS: -7.38793  SlogP: 5.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399408  Sterimol/B1: 2.44063  Sterimol/B2: 3.4331  Sterimol/B3: 4.36249
  Sterimol/B4: 6.77034  Sterimol/L: 19.9403 
 
 Surface and Volume Properties
  Accessible surface: 605.031  Positive charged surface: 281.905  Negative charged surface: 323.126  Volume: 328.125
  Hydrophobic surface: 472.104  Hydrophilic surface: 132.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.