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CHEMDIV-ZINC05794666

 MMsINC code: MMs00997464
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O3S/c1-16-6-9-19(10-7-16)28(26,27)24-14-12-18(13-15-24)22(25)23-21-11-8-17-4-2-3-5-20(17)21/h2-7,9-10,18,21H,8,11-15H2,1H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.40733  SlogP: 3.29489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107579  Sterimol/B1: 2.26035  Sterimol/B2: 2.91106  Sterimol/B3: 5.3407
  Sterimol/B4: 8.38998  Sterimol/L: 17.5831 
 
 Surface and Volume Properties
  Accessible surface: 660.594  Positive charged surface: 407.751  Negative charged surface: 252.844  Volume: 379.125
  Hydrophobic surface: 575.9  Hydrophilic surface: 84.694
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.