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IFLAB-ZINC05146716

 MMsINC code: MMs02072631
Type: Neutral
Formula: C19H13Cl2N3OS
SMILES:   Clc1cc(NC(=O)CC=2n3cc(nc3SC=2)-c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C19H13Cl2N3OS/c20-13-6-14(21)8-15(7-13)22-18(25)9-16-11-26-19-23-17(10-24(16)19)12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=87.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.305 g/mol  logS: -7.13961  SlogP: 5.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719496  Sterimol/B1: 2.98582  Sterimol/B2: 3.03281  Sterimol/B3: 4.94647
  Sterimol/B4: 8.35495  Sterimol/L: 18.2633 
 
 Surface and Volume Properties
  Accessible surface: 640.237  Positive charged surface: 257.476  Negative charged surface: 382.762  Volume: 344.375
  Hydrophobic surface: 568.063  Hydrophilic surface: 72.174
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.