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IFLAB-ZINC05181914

 MMsINC code: MMs02077833
Type: Neutral
Formula: C20H18ClN3OS
SMILES:   Clc1c2nc(sc2ccc1)N1CCN(CC1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C20H18ClN3OS/c21-16-7-4-8-17-19(16)22-20(26-17)24-13-11-23(12-14-24)18(25)10-9-15-5-2-1-3-6-15/h1-10H,11-14H2/b10-9+

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Potential Energy
Epot(MMFF94)=134.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.903 g/mol  logS: -5.82257  SlogP: 4.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308431  Sterimol/B1: 3.02178  Sterimol/B2: 3.21005  Sterimol/B3: 4.06933
  Sterimol/B4: 7.04278  Sterimol/L: 19.9888 
 
 Surface and Volume Properties
  Accessible surface: 652.243  Positive charged surface: 346.206  Negative charged surface: 306.037  Volume: 351.25
  Hydrophobic surface: 580.511  Hydrophilic surface: 71.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.