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PUBCHEM-ZINC06424915

 MMsINC code: MMs03724534
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(C=1N(CC=2CC(CC=2)(CO)CO)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H28N2O4S/c1-4-18-19(27)23-21(28)24(11-16-5-6-22(10-16,12-25)13-26)20(18)29-17-8-14(2)7-15(3)9-17/h5,7-9,25-26H,4,6,10-13H2,1-3H3,(H,23,27,28)

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Potential Energy
Epot(MMFF94)=59.0224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.93147  SlogP: 3.26014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219038  Sterimol/B1: 2.33779  Sterimol/B2: 2.50234  Sterimol/B3: 6.96419
  Sterimol/B4: 9.14874  Sterimol/L: 15.3189 
 
 Surface and Volume Properties
  Accessible surface: 660.416  Positive charged surface: 445.145  Negative charged surface: 215.271  Volume: 397.25
  Hydrophobic surface: 436.18  Hydrophilic surface: 224.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.