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CHEMBLOCK-ZINC01076466

 MMsINC code: MMs00514411
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1ccc(cc1)C1(O)N(C(=O)c2c1cccc2)c1sc(nn1)CC
InChI:   InChI=1/C18H14ClN3O2S/c1-2-15-20-21-17(25-15)22-16(23)13-5-3-4-6-14(13)18(22,24)11-7-9-12(19)10-8-11/h3-10,24H,2H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=63.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -5.85916  SlogP: 3.91917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11003  Sterimol/B1: 3.30555  Sterimol/B2: 4.68528  Sterimol/B3: 4.69969
  Sterimol/B4: 7.73437  Sterimol/L: 15.6697 
 
 Surface and Volume Properties
  Accessible surface: 575.563  Positive charged surface: 277.84  Negative charged surface: 297.724  Volume: 323.125
  Hydrophobic surface: 461.922  Hydrophilic surface: 113.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.