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CHEMDIV-ZINC06798768

 MMsINC code: MMs01027127
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S(c1c2c([nH]c1C(=O)NCCCOC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2S/c1-15(2)26-14-6-13-23-22(25)20-21(18-7-4-5-8-19(18)24-20)27-17-11-9-16(3)10-12-17/h4-5,7-12,15,24H,6,13-14H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=56.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -6.29184  SlogP: 5.17242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647539  Sterimol/B1: 2.39687  Sterimol/B2: 2.45166  Sterimol/B3: 5.95585
  Sterimol/B4: 11.1068  Sterimol/L: 18.0375 
 
 Surface and Volume Properties
  Accessible surface: 712.487  Positive charged surface: 446.118  Negative charged surface: 263.509  Volume: 382.375
  Hydrophobic surface: 611.676  Hydrophilic surface: 100.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.