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PUBCHEM-ZINC04507793

 MMsINC code: MMs03126737
Type: Neutral
Formula: C23H32N2O2S
SMILES:   S1CC(N(C(=O)C2CCCCC2)C1c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H32N2O2S/c26-21(24-19-14-8-3-9-15-19)20-16-28-23(18-12-6-2-7-13-18)25(20)22(27)17-10-4-1-5-11-17/h2,6-7,12-13,17,19-20,23H,1,3-5,8-11,14-16H2,(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)=75.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.587 g/mol  logS: -5.9447  SlogP: 4.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260662  Sterimol/B1: 2.45763  Sterimol/B2: 3.16769  Sterimol/B3: 7.95081
  Sterimol/B4: 10.4853  Sterimol/L: 13.3493 
 
 Surface and Volume Properties
  Accessible surface: 643.044  Positive charged surface: 456.922  Negative charged surface: 186.121  Volume: 398.625
  Hydrophobic surface: 575.482  Hydrophilic surface: 67.562
 
 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.