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ASINEX-ZINC01332472

 MMsINC code: MMs00237912
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc(nc2sc3CCCCc3c12)C
InChI:   InChI=1/C20H22N4OS2/c1-13-21-18(17-14-5-2-3-6-15(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)16-7-4-12-26-16/h4,7,12H,2-3,5-6,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=130.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -5.66243  SlogP: 3.90236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124038  Sterimol/B1: 2.03983  Sterimol/B2: 4.20352  Sterimol/B3: 4.79622
  Sterimol/B4: 10.513  Sterimol/L: 16.0547 
 
 Surface and Volume Properties
  Accessible surface: 625.226  Positive charged surface: 396.828  Negative charged surface: 224.723  Volume: 367.5
  Hydrophobic surface: 547.401  Hydrophilic surface: 77.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.