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CHEMDIV-ZINC05058386

 MMsINC code: MMs00985579
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O4S/c1-14-8-10-18(11-9-14)22-24-20(17(4)28-22)12-29(26,27)13-21(25)23-19-7-5-6-15(2)16(19)3/h8-11,15-16,19H,5-7,12-13H2,1-4H3,(H,23,25)/t15-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -6.27073  SlogP: 4.08054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414663  Sterimol/B1: 2.1789  Sterimol/B2: 3.2817  Sterimol/B3: 4.428
  Sterimol/B4: 8.46577  Sterimol/L: 21.773 
 
 Surface and Volume Properties
  Accessible surface: 727.676  Positive charged surface: 463.842  Negative charged surface: 263.833  Volume: 401.375
  Hydrophobic surface: 586.865  Hydrophilic surface: 140.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.