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ENAMINE-ZINC03348494

 MMsINC code: MMs01387932
Type: Neutral
Formula: C23H26N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)c1c2c([nH]c1C)cccc2)\C=C\c1ccc
cc1
InChI:   InChI=1/C23H25N3O3S/c1-18-23(20-9-5-6-10-21(20)24-18)22(27)17-25-12-14-26(15-13-25)30(28,29)16-11-19-7-3-2-4-8-19/h2-11,16,24H,12-15,17H2,1H3/p+1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.23993  SlogP: 1.86022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110302  Sterimol/B1: 2.47927  Sterimol/B2: 4.78777  Sterimol/B3: 5.62534
  Sterimol/B4: 7.83148  Sterimol/L: 16.5578 
 
 Surface and Volume Properties
  Accessible surface: 677.486  Positive charged surface: 396.513  Negative charged surface: 275.519  Volume: 406
  Hydrophobic surface: 548.105  Hydrophilic surface: 129.381
 
 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


MMs01387933
ENAMINE-ZINC03348494