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CHEMDIV-ZINC05190079

 MMsINC code: MMs00994796
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NC(CC)C
InChI:   InChI=1/C22H26N2O2S/c1-3-16(2)23-21(25)20(15-27-14-17-9-5-4-6-10-17)24-13-18-11-7-8-12-19(18)22(24)26/h4-12,16,20H,3,13-15H2,1-2H3,(H,23,25)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.33596  SlogP: 4.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12585  Sterimol/B1: 2.2634  Sterimol/B2: 4.12154  Sterimol/B3: 5.65351
  Sterimol/B4: 9.9182  Sterimol/L: 16.6481 
 
 Surface and Volume Properties
  Accessible surface: 696.396  Positive charged surface: 434.549  Negative charged surface: 261.847  Volume: 385.25
  Hydrophobic surface: 581.362  Hydrophilic surface: 115.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.