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ENAMINE-ZINC03354541

 MMsINC code: MMs01391794
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C23H25N3O3S/c27-23(11-10-20-18-24-22-9-5-4-8-21(20)22)25-13-15-26(16-14-25)30(28,29)17-12-19-6-2-1-3-7-19/h1-9,12,17-18,24H,10-11,13-16H2/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.73166  SlogP: 3.24537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613024  Sterimol/B1: 3.35865  Sterimol/B2: 3.52169  Sterimol/B3: 4.73479
  Sterimol/B4: 8.54568  Sterimol/L: 18.749 
 
 Surface and Volume Properties
  Accessible surface: 722.864  Positive charged surface: 429.313  Negative charged surface: 289.237  Volume: 401.625
  Hydrophobic surface: 589.099  Hydrophilic surface: 133.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.