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CHEMDIV-ZINC04598403

 MMsINC code: MMs00938980
Type: Ionized
Formula: C19H27N4O3S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC[NH+]1CCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H26N4O3S2/c24-18(20-8-3-11-23-9-1-2-10-23)14-4-6-15(7-5-14)21-19-22-16-12-28(25,26)13-17(16)27-19/h4-7,16-17H,1-3,8-13H2,(H,20,24)(H,21,22)/p+1/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=39.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.582 g/mol  logS: -3.91221  SlogP: 0.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333222  Sterimol/B1: 2.50449  Sterimol/B2: 2.51752  Sterimol/B3: 5.21791
  Sterimol/B4: 5.41232  Sterimol/L: 23.3096 
 
 Surface and Volume Properties
  Accessible surface: 709.481  Positive charged surface: 480.329  Negative charged surface: 229.152  Volume: 387.25
  Hydrophobic surface: 494.923  Hydrophilic surface: 214.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00938979
CHEMDIV-ZINC04598403