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ASINEX-ZINC05017223

 MMsINC code: MMs00436470
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3C)C)c2cc1C
InChI:   InChI=1/C17H17N3OS2/c1-10-4-5-11(2)14(6-10)20-15(21)8-22-16-13-7-12(3)23-17(13)19-9-18-16/h4-7,9H,8H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=75.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.82954  SlogP: 4.34736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177329  Sterimol/B1: 2.06008  Sterimol/B2: 2.2369  Sterimol/B3: 3.66446
  Sterimol/B4: 8.66353  Sterimol/L: 17.5556 
 
 Surface and Volume Properties
  Accessible surface: 602.466  Positive charged surface: 349.175  Negative charged surface: 248.431  Volume: 318.125
  Hydrophobic surface: 472.28  Hydrophilic surface: 130.186
 
 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.