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AURORAFEINCHEMIE-ZINC04028958

 MMsINC code: MMs00463203
Type: Ionized
Formula: C19H30NO2S+
SMILES:   S1CC[NH+](CC1)CC1C2C(OC1=O)CC1(C(C2)C(CCC1)=C)C
InChI:   InChI=1/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h14-17H,1,3-12H2,2H3/p+1/t14-,15-,16-,17-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.52 g/mol  logS: -4.40236  SlogP: 1.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117621  Sterimol/B1: 1.969  Sterimol/B2: 3.57683  Sterimol/B3: 5.75298
  Sterimol/B4: 5.95726  Sterimol/L: 15.8792 
 
 Surface and Volume Properties
  Accessible surface: 566.429  Positive charged surface: 424.208  Negative charged surface: 142.221  Volume: 341.25
  Hydrophobic surface: 426.048  Hydrophilic surface: 140.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00463202
AURORAFEINCHEMIE-ZINC04028958