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CHEMDIV-ZINC05058487

 MMsINC code: MMs00985682
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H28N2O4S/c1-14-8-4-6-10-17(14)21-23-19(16(3)27-21)12-28(25,26)13-20(24)22-18-11-7-5-9-15(18)2/h4,6,8,10,15,18H,5,7,9,11-13H2,1-3H3,(H,22,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -5.75551  SlogP: 3.83454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634132  Sterimol/B1: 2.5303  Sterimol/B2: 4.25133  Sterimol/B3: 5.71133
  Sterimol/B4: 5.92228  Sterimol/L: 20.4433 
 
 Surface and Volume Properties
  Accessible surface: 703.794  Positive charged surface: 455.613  Negative charged surface: 248.181  Volume: 385.75
  Hydrophobic surface: 586.885  Hydrophilic surface: 116.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.