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VITASM-ZINC04741080

 MMsINC code: MMs03963738
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC(CCC)C)c1ccc(cc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C22H30N2O4S/c1-5-7-18(4)23-22(25)16-24(19-10-8-17(3)9-11-19)29(26,27)21-14-12-20(13-15-21)28-6-2/h8-15,18H,5-7,16H2,1-4H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -5.51779  SlogP: 3.89382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16845  Sterimol/B1: 2.48773  Sterimol/B2: 4.75812  Sterimol/B3: 5.33078
  Sterimol/B4: 10.911  Sterimol/L: 16.0951 
 
 Surface and Volume Properties
  Accessible surface: 708.663  Positive charged surface: 456.409  Negative charged surface: 252.254  Volume: 409
  Hydrophobic surface: 557.141  Hydrophilic surface: 151.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.