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CHEMBRIDGE-ZINC02854780

 MMsINC code: MMs00727428
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCO
InChI:   InChI=1/C20H22N2O3S/c1-26-17-10-8-15(9-11-17)14-18(20(25)21-12-5-13-23)22-19(24)16-6-3-2-4-7-16/h2-4,6-11,14,23H,5,12-13H2,1H3,(H,21,25)(H,22,24)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -5.06348  SlogP: 2.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361757  Sterimol/B1: 3.20366  Sterimol/B2: 3.60579  Sterimol/B3: 3.73872
  Sterimol/B4: 8.73384  Sterimol/L: 19.5678 
 
 Surface and Volume Properties
  Accessible surface: 660.94  Positive charged surface: 382.812  Negative charged surface: 278.128  Volume: 357.375
  Hydrophobic surface: 500.646  Hydrophilic surface: 160.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.