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PUBCHEM-ZINC02938928

 MMsINC code: MMs02963076
Type: Neutral
Formula: C18H28N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)CC(=O)NCC1OCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H28N2O5S/c1-13(2)17(11-18(21)19-12-15-5-4-10-25-15)20-26(22,23)16-8-6-14(24-3)7-9-16/h6-9,13,15,17,20H,4-5,10-12H2,1-3H3,(H,19,21)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.497 g/mol  logS: -2.7535  SlogP: 1.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654183  Sterimol/B1: 2.28691  Sterimol/B2: 3.53722  Sterimol/B3: 4.74585
  Sterimol/B4: 7.35573  Sterimol/L: 19.7696 
 
 Surface and Volume Properties
  Accessible surface: 634.702  Positive charged surface: 465  Negative charged surface: 169.702  Volume: 360.25
  Hydrophobic surface: 496.678  Hydrophilic surface: 138.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.