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ASINEX-ZINC00859835

 MMsINC code: MMs00196680
Type: Neutral
Formula: C20H20ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2oc(nn2)-c2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C20H20ClN3O2S/c1-20(2,3)14-9-7-13(8-10-14)18-23-24-19(26-18)27-12-17(25)22-16-6-4-5-15(21)11-16/h4-11H,12H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=97.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.918 g/mol  logS: -9.72535  SlogP: 5.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139997  Sterimol/B1: 2.2627  Sterimol/B2: 3.48007  Sterimol/B3: 4.2792
  Sterimol/B4: 4.89498  Sterimol/L: 22.9525 
 
 Surface and Volume Properties
  Accessible surface: 686.537  Positive charged surface: 349.354  Negative charged surface: 337.183  Volume: 368.75
  Hydrophobic surface: 487.236  Hydrophilic surface: 199.301
 
 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.