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ASINEX-ZINC00882095

 MMsINC code: MMs00206352
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1cc(nc1N(C(=O)C1CCCCC1)CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C21H26N2O2S/c24-20(17-10-5-2-6-11-17)23(14-18-12-7-13-25-18)21-22-19(15-26-21)16-8-3-1-4-9-16/h1,3-4,8-9,15,17-18H,2,5-7,10-14H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.89707  SlogP: 4.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882481  Sterimol/B1: 3.4616  Sterimol/B2: 4.25498  Sterimol/B3: 4.30314
  Sterimol/B4: 7.19288  Sterimol/L: 15.9974 
 
 Surface and Volume Properties
  Accessible surface: 629.26  Positive charged surface: 418.45  Negative charged surface: 210.809  Volume: 364.375
  Hydrophobic surface: 600.32  Hydrophilic surface: 28.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.