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CHEMDIV-ZINC04971590

 MMsINC code: MMs00976328
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C)c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C22H26N2O4S/c1-4-22(26)24-16(3)13-17-14-19(8-9-20(17)24)29(27,28)11-10-21(25)23-18-7-5-6-15(2)12-18/h5-9,12,14,16H,4,10-11,13H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.69415  SlogP: 3.48509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609294  Sterimol/B1: 2.37867  Sterimol/B2: 4.8096  Sterimol/B3: 5.15578
  Sterimol/B4: 7.98641  Sterimol/L: 20.7063 
 
 Surface and Volume Properties
  Accessible surface: 707.538  Positive charged surface: 434.666  Negative charged surface: 272.872  Volume: 390
  Hydrophobic surface: 541.841  Hydrophilic surface: 165.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.