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ASINEX-ZINC03067236

 MMsINC code: MMs00285251
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccc(SCC(=O)N\N=C\c2ccc(OCC(C)C)cc2)cc1
InChI:   InChI=1/C19H21ClN2O2S/c1-14(2)12-24-17-7-3-15(4-8-17)11-21-22-19(23)13-25-18-9-5-16(20)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,22,23)/b21-11+

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Potential Energy
Epot(MMFF94)=96.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -6.10141  SlogP: 4.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771899  Sterimol/B1: 2.3413  Sterimol/B2: 3.80849  Sterimol/B3: 4.50369
  Sterimol/B4: 5.03357  Sterimol/L: 24.1116 
 
 Surface and Volume Properties
  Accessible surface: 694.895  Positive charged surface: 386.372  Negative charged surface: 308.522  Volume: 358.25
  Hydrophobic surface: 530.424  Hydrophilic surface: 164.471
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.