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PUBCHEM-ZINC04526590

 MMsINC code: MMs03128201
Type: Neutral
Formula: C23H34N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NCCCCC
InChI:   InChI=1/C23H34N2O2S/c1-3-4-10-15-24-21(26)20-16-28-23(18-12-6-5-7-13-18)25(20)22(27)19-14-9-8-11-17(19)2/h8-9,11,14,18,20,23H,3-7,10,12-13,15-16H2,1-2H3,(H,24,26)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.603 g/mol  logS: -6.82675  SlogP: 4.76542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968355  Sterimol/B1: 3.77881  Sterimol/B2: 4.85416  Sterimol/B3: 4.962
  Sterimol/B4: 5.47053  Sterimol/L: 18.8269 
 
 Surface and Volume Properties
  Accessible surface: 669.949  Positive charged surface: 482.248  Negative charged surface: 187.701  Volume: 410.625
  Hydrophobic surface: 573.248  Hydrophilic surface: 96.701
 
 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.