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PUBCHEM-ZINC05699861

 MMsINC code: MMs03352802
Type: Neutral
Formula: C17H19NO6S
SMILES:   S(OC1C2Oc3c4C25C(C(N(CC5)C)Cc4ccc3O)C=C1)(O)(=O)=O
InChI:   InChI=1/C17H19NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19H,6-8H2,1H3,(H,20,21,22)/t10-,11+,13-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.406 g/mol  logS: -2.12492  SlogP: 0.45947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241638  Sterimol/B1: 3.73919  Sterimol/B2: 4.14415  Sterimol/B3: 4.51139
  Sterimol/B4: 5.5356  Sterimol/L: 13.7903 
 
 Surface and Volume Properties
  Accessible surface: 493.155  Positive charged surface: 331.091  Negative charged surface: 162.064  Volume: 297.25
  Hydrophobic surface: 316.838  Hydrophilic surface: 176.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.