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IFLAB-ZINC04315577

 MMsINC code: MMs02039672
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1ccccc1C(=O)NCCSc1[nH]c(cn1)-c1ccccc1
InChI:   InChI=1/C18H16ClN3OS/c19-15-9-5-4-8-14(15)17(23)20-10-11-24-18-21-12-16(22-18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=62.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -6.68218  SlogP: 4.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025324  Sterimol/B1: 2.37479  Sterimol/B2: 2.37733  Sterimol/B3: 4.13506
  Sterimol/B4: 4.9039  Sterimol/L: 21.2633 
 
 Surface and Volume Properties
  Accessible surface: 626.195  Positive charged surface: 335.195  Negative charged surface: 291  Volume: 329.625
  Hydrophobic surface: 510.948  Hydrophilic surface: 115.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.