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ASINEX-ZINC04488363

 MMsINC code: MMs00342025
Type: Neutral
Formula: C15H12ClN3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(cc23)C)ccc1
InChI:   InChI=1/C15H12ClN3OS2/c1-9-5-12-14(17-8-18-15(12)22-9)21-7-13(20)19-11-4-2-3-10(16)6-11/h2-6,8H,7H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=64.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.866 g/mol  logS: -6.92944  SlogP: 4.38392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141597  Sterimol/B1: 2.2875  Sterimol/B2: 3.01637  Sterimol/B3: 3.12903
  Sterimol/B4: 7.91007  Sterimol/L: 18.4778 
 
 Surface and Volume Properties
  Accessible surface: 572.331  Positive charged surface: 283.672  Negative charged surface: 283.067  Volume: 297.375
  Hydrophobic surface: 431.104  Hydrophilic surface: 141.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.