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PUBCHEM-ZINC06706652

 MMsINC code: MMs03843591
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S(=O)(=O)(N(Cc1cccnc1)C(C(C)C)C(=O)NO)c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -2.67128  SlogP: 2.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105514  Sterimol/B1: 3.17839  Sterimol/B2: 3.52793  Sterimol/B3: 4.38545
  Sterimol/B4: 8.22235  Sterimol/L: 16.9102 
 
 Surface and Volume Properties
  Accessible surface: 595.532  Positive charged surface: 381.262  Negative charged surface: 214.27  Volume: 351.25
  Hydrophobic surface: 406.394  Hydrophilic surface: 189.138
 
 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.