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ENAMINE-ZINC05935952

 MMsINC code: MMs01645673
Type: Neutral
Formula: C21H25N4O3S+
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCCCn1cc[nH+]c1
InChI:   InChI=1/C21H24N4O3S/c1-2-25(19-7-4-3-5-8-19)29(27,28)20-11-9-18(10-12-20)21(26)23-13-6-15-24-16-14-22-17-24/h3-5,7-12,14,16-17H,2,6,13,15H2,1H3,(H,23,26)/p+1

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Potential Energy
Epot(MMFF94)=53.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -4.06559  SlogP: 2.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779075  Sterimol/B1: 2.42534  Sterimol/B2: 3.78695  Sterimol/B3: 5.57189
  Sterimol/B4: 7.99765  Sterimol/L: 20.0973 
 
 Surface and Volume Properties
  Accessible surface: 707.486  Positive charged surface: 496.345  Negative charged surface: 211.141  Volume: 393.875
  Hydrophobic surface: 478.939  Hydrophilic surface: 228.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01645674
ENAMINE-ZINC05935952