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ASINEX-ZINC04848591

 MMsINC code: MMs00378978
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1cccc1C(=O)NCCNc1nc(nc2sc3CCCCc3c12)CC
InChI:   InChI=1/C19H22N4OS2/c1-2-15-22-17(20-9-10-21-18(24)14-8-5-11-25-14)16-12-6-3-4-7-13(12)26-19(16)23-15/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,21,24)(H,20,22,23)

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Potential Energy
Epot(MMFF94)=50.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -5.6904  SlogP: 4.03581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235108  Sterimol/B1: 2.18066  Sterimol/B2: 2.53959  Sterimol/B3: 3.68743
  Sterimol/B4: 10.914  Sterimol/L: 18.2684 
 
 Surface and Volume Properties
  Accessible surface: 666.733  Positive charged surface: 409.467  Negative charged surface: 252.075  Volume: 360.25
  Hydrophobic surface: 555.809  Hydrophilic surface: 110.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.