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CHEMDIV-ZINC05057982

 MMsINC code: MMs00985201
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C20H26N2O3S/c1-14-7-6-8-16(11-14)20-22-18(15(2)25-20)12-26(24)13-19(23)21-17-9-4-3-5-10-17/h6-8,11,17H,3-5,9-10,12-13H2,1-2H3,(H,21,23)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -5.70322  SlogP: 3.92244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420779  Sterimol/B1: 2.47798  Sterimol/B2: 4.89055  Sterimol/B3: 5.40381
  Sterimol/B4: 5.75906  Sterimol/L: 21.4332 
 
 Surface and Volume Properties
  Accessible surface: 685.595  Positive charged surface: 471.749  Negative charged surface: 213.846  Volume: 365.5
  Hydrophobic surface: 594.125  Hydrophilic surface: 91.47
 
 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.