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ENAMINE-ZINC03539249

 MMsINC code: MMs01498160
Type: Neutral
Formula: C24H32N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1c(cccc1C)C(C)C)\C=C\c1ccccc
1
InChI:   InChI=1/C24H31N3O3S/c1-19(2)22-11-7-8-20(3)24(22)25-23(28)18-26-13-15-27(16-14-26)31(29,30)17-12-21-9-5-4-6-10-21/h4-12,17,19H,13-16,18H2,1-3H3,(H,25,28)/p+1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.604 g/mol  logS: -4.8852  SlogP: 2.25812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866636  Sterimol/B1: 3.13994  Sterimol/B2: 3.46106  Sterimol/B3: 4.60981
  Sterimol/B4: 9.56234  Sterimol/L: 16.6776 
 
 Surface and Volume Properties
  Accessible surface: 745.818  Positive charged surface: 478.863  Negative charged surface: 266.955  Volume: 441
  Hydrophobic surface: 609.011  Hydrophilic surface: 136.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01498161
ENAMINE-ZINC03539249