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PUBCHEM-ZINC03490912

 MMsINC code: MMs03015199
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NCCc1ncccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H25N3O5S/c1-14(2)19(20(24)22-10-8-15-5-3-4-9-21-15)23-29(25,26)16-6-7-17-18(13-16)28-12-11-27-17/h3-7,9,13-14,19,23H,8,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=66.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -3.09993  SlogP: 1.51457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148108  Sterimol/B1: 2.41804  Sterimol/B2: 3.486  Sterimol/B3: 5.92098
  Sterimol/B4: 10.524  Sterimol/L: 15.6599 
 
 Surface and Volume Properties
  Accessible surface: 677.699  Positive charged surface: 446.629  Negative charged surface: 231.07  Volume: 383.625
  Hydrophobic surface: 523.347  Hydrophilic surface: 154.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.