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PUBCHEM-ZINC06293770

 MMsINC code: MMs03661342
Type: Neutral
Formula: C23H28N2O2S
SMILES:   S(CC(NC(=O)C)C(=O)N1CCC(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H28N2O2S/c1-18(26)24-22(17-28-21-10-6-3-7-11-21)23(27)25-14-12-20(13-15-25)16-19-8-4-2-5-9-19/h2-11,20,22H,12-17H2,1H3,(H,24,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.42432  SlogP: 3.76467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103278  Sterimol/B1: 2.47181  Sterimol/B2: 3.34936  Sterimol/B3: 5.22644
  Sterimol/B4: 10.1347  Sterimol/L: 16.2525 
 
 Surface and Volume Properties
  Accessible surface: 696.903  Positive charged surface: 429.346  Negative charged surface: 267.557  Volume: 397.75
  Hydrophobic surface: 610.071  Hydrophilic surface: 86.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.