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COMGENEX-ZINC04890844

 MMsINC code: MMs01166290
Type: Neutral
Formula: C23H27NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CC)C1c1ccccc1)C(OCC(C)C)=O
InChI:   InChI=1/C23H27NO3S/c1-4-17-10-12-18(13-11-17)21(25)24-20(23(26)27-14-16(2)3)15-28-22(24)19-8-6-5-7-9-19/h5-13,16,20,22H,4,14-15H2,1-3H3/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -6.34243  SlogP: 4.80007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742488  Sterimol/B1: 3.0824  Sterimol/B2: 4.25544  Sterimol/B3: 4.54135
  Sterimol/B4: 7.39721  Sterimol/L: 18.0822 
 
 Surface and Volume Properties
  Accessible surface: 665.944  Positive charged surface: 422.824  Negative charged surface: 243.12  Volume: 391.5
  Hydrophobic surface: 527.466  Hydrophilic surface: 138.478
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.