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ENAMINE-ZINC06881333

 MMsINC code: MMs01709564
Type: Neutral
Formula: C22H36N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCCC1C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H35N3O3S/c1-16-13-18(3)22(19(4)14-16)29(27,28)25-11-9-24(10-12-25)15-21(26)23-20-8-6-5-7-17(20)2/h13-14,17,20H,5-12,15H2,1-4H3,(H,23,26)/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.614 g/mol  logS: -3.96112  SlogP: 1.19596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270484  Sterimol/B1: 2.18716  Sterimol/B2: 3.48807  Sterimol/B3: 5.85263
  Sterimol/B4: 8.3862  Sterimol/L: 14.4338 
 
 Surface and Volume Properties
  Accessible surface: 604.395  Positive charged surface: 439.134  Negative charged surface: 165.262  Volume: 423.75
  Hydrophobic surface: 492.083  Hydrophilic surface: 112.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01709565
ENAMINE-ZINC06881333