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ENAMINE-ZINC03298870

 MMsINC code: MMs01357409
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(cc1)\C=C\C(=O)NC(CC)C
InChI:   InChI=1/C21H24N2O3S/c1-3-16(2)22-21(24)13-10-17-8-11-19(12-9-17)27(25,26)23-15-14-18-6-4-5-7-20(18)23/h4-13,16H,3,14-15H2,1-2H3,(H,22,24)/b13-10+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.81431  SlogP: 3.36587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692461  Sterimol/B1: 2.42472  Sterimol/B2: 3.47294  Sterimol/B3: 6.33326
  Sterimol/B4: 6.54229  Sterimol/L: 18.7398 
 
 Surface and Volume Properties
  Accessible surface: 669.704  Positive charged surface: 389.014  Negative charged surface: 280.69  Volume: 368.375
  Hydrophobic surface: 537.329  Hydrophilic surface: 132.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.