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VITASM-ZINC04813676

 MMsINC code: MMs03965811
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCC1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C20H30N2O4S/c1-15-13-18(10-11-19(15)26-2)27(24,25)22-12-6-7-16(14-22)20(23)21-17-8-4-3-5-9-17/h10-11,13,16-17H,3-9,12,14H2,1-2H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.46186  SlogP: 2.85322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114924  Sterimol/B1: 2.19235  Sterimol/B2: 3.55061  Sterimol/B3: 5.48176
  Sterimol/B4: 8.99607  Sterimol/L: 17.0485 
 
 Surface and Volume Properties
  Accessible surface: 663.051  Positive charged surface: 483.115  Negative charged surface: 179.936  Volume: 377.75
  Hydrophobic surface: 569.132  Hydrophilic surface: 93.919
 
 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.