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CHEMDIV-ZINC05058165

 MMsINC code: MMs00985378
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H28N2O3S/c1-14-8-10-17(11-9-14)22-20(24)13-27(25)12-19-16(3)26-21(23-19)18-7-5-4-6-15(18)2/h4-7,14,17H,8-13H2,1-3H3,(H,22,24)/t14-,17+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -6.21844  SlogP: 4.16844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570146  Sterimol/B1: 2.47516  Sterimol/B2: 4.88445  Sterimol/B3: 5.39519
  Sterimol/B4: 5.4936  Sterimol/L: 20.1235 
 
 Surface and Volume Properties
  Accessible surface: 697.094  Positive charged surface: 472.172  Negative charged surface: 224.921  Volume: 381.125
  Hydrophobic surface: 598.703  Hydrophilic surface: 98.391
 
 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.