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ENAMINE-ZINC06881863

 MMsINC code: MMs01710324
Type: Ionized
Formula: C20H24N5O2S+
SMILES:   s1cc(nc1NC(=O)CN1C=Nc2c(cccc2)C1=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C20H23N5O2S/c1-14-6-8-24(9-7-14)10-15-12-28-20(22-15)23-18(26)11-25-13-21-17-5-3-2-4-16(17)19(25)27/h2-5,12-14H,6-11H2,1H3,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=31.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -4.71889  SlogP: 1.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329215  Sterimol/B1: 2.42935  Sterimol/B2: 3.56309  Sterimol/B3: 4.09668
  Sterimol/B4: 7.20661  Sterimol/L: 20.4788 
 
 Surface and Volume Properties
  Accessible surface: 682.181  Positive charged surface: 460.14  Negative charged surface: 222.041  Volume: 376.625
  Hydrophobic surface: 505.197  Hydrophilic surface: 176.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01710323
ENAMINE-ZINC06881863