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ASINEX-ZINC01349730

 MMsINC code: MMs00242631
Type: Neutral
Formula: C20H26N4OS2
SMILES:   s1cc(nc1N1CCN(CC1)C(=S)NCC1OCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C20H26N4OS2/c1-15-4-6-16(7-5-15)18-14-27-20(22-18)24-10-8-23(9-11-24)19(26)21-13-17-3-2-12-25-17/h4-7,14,17H,2-3,8-13H2,1H3,(H,21,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=133.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.587 g/mol  logS: -5.858  SlogP: 3.29402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180894  Sterimol/B1: 2.98258  Sterimol/B2: 4.29134  Sterimol/B3: 4.44333
  Sterimol/B4: 5.31216  Sterimol/L: 22.4758 
 
 Surface and Volume Properties
  Accessible surface: 699.035  Positive charged surface: 457.498  Negative charged surface: 241.537  Volume: 385.25
  Hydrophobic surface: 598.198  Hydrophilic surface: 100.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.