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ENAMINE-ZINC03473105

 MMsINC code: MMs01462143
Type: Neutral
Formula: C23H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(ccc1)C#N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H21N3O4S/c24-16-18-4-3-7-21(14-18)30-17-23(27)25-10-12-26(13-11-25)31(28,29)22-9-8-19-5-1-2-6-20(19)15-22/h1-9,14-15H,10-13,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -5.58739  SlogP: 2.62338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609778  Sterimol/B1: 3.04237  Sterimol/B2: 3.11371  Sterimol/B3: 5.54392
  Sterimol/B4: 7.98029  Sterimol/L: 21.0833 
 
 Surface and Volume Properties
  Accessible surface: 701.802  Positive charged surface: 382.091  Negative charged surface: 308.64  Volume: 398.875
  Hydrophobic surface: 529.098  Hydrophilic surface: 172.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.