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ASINEX-ZINC04092776

 MMsINC code: MMs00302674
Type: Ionized
Formula: C18H25N4O2S+
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C18H24N4O2S/c1-14-3-5-15(6-4-14)20-18-21-16(13-25-18)17(23)19-7-2-8-22-9-11-24-12-10-22/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -3.61629  SlogP: 1.23012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548317  Sterimol/B1: 2.95957  Sterimol/B2: 4.01844  Sterimol/B3: 4.24504
  Sterimol/B4: 6.22053  Sterimol/L: 21.0284 
 
 Surface and Volume Properties
  Accessible surface: 667.8  Positive charged surface: 473.963  Negative charged surface: 193.837  Volume: 354.5
  Hydrophobic surface: 543.227  Hydrophilic surface: 124.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00302673
ASINEX-ZINC04092776