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COMGENEX-ZINC04907607

 MMsINC code: MMs01166964
Type: Ionized
Formula: C18H33N4O2S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CCC[NH+](C)C
InChI:   InChI=1/C18H32N4O2S/c1-5-7-9-15(6-2)17(24)22(12-8-11-21(3)4)14-16(23)20-18-19-10-13-25-18/h10,13,15H,5-9,11-12,14H2,1-4H3,(H,19,20,23)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=25.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.554 g/mol  logS: -3.67197  SlogP: 1.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254293  Sterimol/B1: 2.21379  Sterimol/B2: 2.27211  Sterimol/B3: 7.98705
  Sterimol/B4: 10.7057  Sterimol/L: 16.7866 
 
 Surface and Volume Properties
  Accessible surface: 692.892  Positive charged surface: 522.334  Negative charged surface: 170.558  Volume: 385.25
  Hydrophobic surface: 513.112  Hydrophilic surface: 179.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01166963
COMGENEX-ZINC04907607