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CHEMDIV-ZINC06845525

 MMsINC code: MMs01047036
Type: Neutral
Formula: C22H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)N1CC(Oc2c1cccc2)CC
InChI:   InChI=1/C22H26N2O4S/c1-3-14-13-24(16-10-6-7-11-17(16)28-14)22(26)23-20-19(21(25)27-4-2)15-9-5-8-12-18(15)29-20/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.63702  SlogP: 5.01304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388107  Sterimol/B1: 2.57011  Sterimol/B2: 4.39532  Sterimol/B3: 4.41741
  Sterimol/B4: 9.40566  Sterimol/L: 16.7259 
 
 Surface and Volume Properties
  Accessible surface: 697.145  Positive charged surface: 470.7  Negative charged surface: 226.445  Volume: 388.125
  Hydrophobic surface: 594.325  Hydrophilic surface: 102.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.