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IBS-ZINC05347541

 MMsINC code: MMs01942572
Type: Neutral
Formula: C20H14ClN5OS
SMILES:   Clc1cc(ccc1)C(=O)NC(=S)Nc1cc2nn(nc2cc1)-c1ccccc1
InChI:   InChI=1/C20H14ClN5OS/c21-14-6-4-5-13(11-14)19(27)23-20(28)22-15-9-10-17-18(12-15)25-26(24-17)16-7-2-1-3-8-16/h1-12H,(H2,22,23,27,28)

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Potential Energy
Epot(MMFF94)=159.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.885 g/mol  logS: -7.0423  SlogP: 4.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105188  Sterimol/B1: 3.18114  Sterimol/B2: 3.20296  Sterimol/B3: 3.23104
  Sterimol/B4: 6.74886  Sterimol/L: 21.4086 
 
 Surface and Volume Properties
  Accessible surface: 654.056  Positive charged surface: 295.738  Negative charged surface: 358.318  Volume: 354.625
  Hydrophobic surface: 504.623  Hydrophilic surface: 149.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.