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COMGENEX-ZINC04709944

 MMsINC code: MMs01153833
Type: Neutral
Formula: C22H27NO3S
SMILES:   S1CC(N(C(=O)c2cc3c(cc2)cccc3)C1C(C)C)C(OCCCC)=O
InChI:   InChI=1/C22H27NO3S/c1-4-5-12-26-22(25)19-14-27-21(15(2)3)23(19)20(24)18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15,19,21H,4-5,12,14H2,1-3H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.528 g/mol  logS: -6.50747  SlogP: 4.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159765  Sterimol/B1: 2.50266  Sterimol/B2: 3.51674  Sterimol/B3: 4.94523
  Sterimol/B4: 9.81814  Sterimol/L: 15.4209 
 
 Surface and Volume Properties
  Accessible surface: 637.095  Positive charged surface: 418.109  Negative charged surface: 213.606  Volume: 377.75
  Hydrophobic surface: 518.024  Hydrophilic surface: 119.071
 
 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.