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IFLAB-ZINC02723034

 MMsINC code: MMs02002282
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1cc(NC(=O)CSc2nccn2-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C18H16ClN3OS/c1-13-4-2-7-16(10-13)22-9-8-20-18(22)24-12-17(23)21-15-6-3-5-14(19)11-15/h2-11H,12H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=92.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -6.53475  SlogP: 4.56492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422063  Sterimol/B1: 2.40431  Sterimol/B2: 3.17242  Sterimol/B3: 4.93704
  Sterimol/B4: 7.61599  Sterimol/L: 18.9521 
 
 Surface and Volume Properties
  Accessible surface: 624.408  Positive charged surface: 341.295  Negative charged surface: 283.112  Volume: 328.875
  Hydrophobic surface: 526.604  Hydrophilic surface: 97.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.