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COMGENEX-ZINC06663711

 MMsINC code: MMs01176853
Type: Neutral
Formula: C23H33NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CC)C1C1CCCCC1)C(OCCCC)=O
InChI:   InChI=1/C23H33NO3S/c1-3-5-15-27-23(26)20-16-28-22(19-9-7-6-8-10-19)24(20)21(25)18-13-11-17(4-2)12-14-18/h11-14,19-20,22H,3-10,15-16H2,1-2H3/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.587 g/mol  logS: -7.06235  SlogP: 5.05627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134897  Sterimol/B1: 2.49217  Sterimol/B2: 3.73788  Sterimol/B3: 5.6345
  Sterimol/B4: 9.35216  Sterimol/L: 16.6272 
 
 Surface and Volume Properties
  Accessible surface: 659.885  Positive charged surface: 468.821  Negative charged surface: 191.064  Volume: 403.25
  Hydrophobic surface: 556.832  Hydrophilic surface: 103.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.