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ENAMINE-ZINC03348494

 MMsINC code: MMs01387933
Type: Tautomer
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2)\C=C\c1ccccc1
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/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.26432  SlogP: 3.27732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775719  Sterimol/B1: 2.42189  Sterimol/B2: 2.92386  Sterimol/B3: 5.85713
  Sterimol/B4: 8.22004  Sterimol/L: 18.8788 
 
 Surface and Volume Properties
  Accessible surface: 699.566  Positive charged surface: 409.355  Negative charged surface: 285.635  Volume: 401.5
  Hydrophobic surface: 585.959  Hydrophilic surface: 113.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01387932
ENAMINE-ZINC03348494