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IFLAB-ZINC05147160

 MMsINC code: MMs02072986
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccccc1NC(=O)CC=1n2cc(nc2SC=1)-c1ccc(cc1)C
InChI:   InChI=1/C20H16ClN3OS/c1-13-6-8-14(9-7-13)18-11-24-15(12-26-20(24)23-18)10-19(25)22-17-5-3-2-4-16(17)21/h2-9,11-12H,10H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=101.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -6.87924  SlogP: 5.44482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601872  Sterimol/B1: 2.74469  Sterimol/B2: 3.71251  Sterimol/B3: 4.05039
  Sterimol/B4: 8.70772  Sterimol/L: 17.6996 
 
 Surface and Volume Properties
  Accessible surface: 641.904  Positive charged surface: 308.228  Negative charged surface: 333.677  Volume: 347.25
  Hydrophobic surface: 574.348  Hydrophilic surface: 67.556
 
 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.