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PUBCHEM-ZINC01462211

 MMsINC code: MMs02809255
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)\C(=C/c2ccc(OCc3ccccc3)cc2)\C#N)CC1
InChI:   InChI=1/C21H20N2O4S/c22-13-18(21(24)23-19-10-11-28(25,26)15-19)12-16-6-8-20(9-7-16)27-14-17-4-2-1-3-5-17/h1-9,12,19H,10-11,14-15H2,(H,23,24)/b18-12-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -4.70385  SlogP: 2.74228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496848  Sterimol/B1: 3.29477  Sterimol/B2: 3.72667  Sterimol/B3: 3.78571
  Sterimol/B4: 8.14797  Sterimol/L: 18.2715 
 
 Surface and Volume Properties
  Accessible surface: 683.037  Positive charged surface: 372.595  Negative charged surface: 310.443  Volume: 364.125
  Hydrophobic surface: 506.081  Hydrophilic surface: 176.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.