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VITASM-ZINC04815418

 MMsINC code: MMs03966261
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S(=O)(=O)(NC(C(=O)NCCc1ccc(OC)cc1)C)c1cc(ccc1OC)C
InChI:   InChI=1/C20H26N2O5S/c1-14-5-10-18(27-4)19(13-14)28(24,25)22-15(2)20(23)21-12-11-16-6-8-17(26-3)9-7-16/h5-10,13,15,22H,11-12H2,1-4H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -4.12669  SlogP: 2.03789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475847  Sterimol/B1: 2.13675  Sterimol/B2: 2.58175  Sterimol/B3: 5.79311
  Sterimol/B4: 8.68439  Sterimol/L: 20.8337 
 
 Surface and Volume Properties
  Accessible surface: 698.257  Positive charged surface: 462.666  Negative charged surface: 235.59  Volume: 385
  Hydrophobic surface: 555.379  Hydrophilic surface: 142.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.