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IBS-ZINC02201202

 MMsINC code: MMs01800649
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cc(ccc2)C)n1CC=C
InChI:   InChI=1/C19H20N4OS2/c1-3-9-23-17(12-16-8-5-10-25-16)21-22-19(23)26-13-18(24)20-15-7-4-6-14(2)11-15/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=73.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -5.90853  SlogP: 4.42199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568951  Sterimol/B1: 2.982  Sterimol/B2: 5.23633  Sterimol/B3: 5.5133
  Sterimol/B4: 6.25637  Sterimol/L: 19.637 
 
 Surface and Volume Properties
  Accessible surface: 663.249  Positive charged surface: 353.189  Negative charged surface: 310.06  Volume: 361.5
  Hydrophobic surface: 491.918  Hydrophilic surface: 171.331
 
 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.