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COMGENEX-ZINC04589802

 MMsINC code: MMs01150232
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1cccc1C(=O)N1CCc2oc(cc2C1)-c1cc(NC(=O)CCCC)ccc1
InChI:   InChI=1/C23H24N2O3S/c1-2-3-9-22(26)24-18-7-4-6-16(13-18)20-14-17-15-25(11-10-19(17)28-20)23(27)21-8-5-12-29-21/h4-8,12-14H,2-3,9-11,15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.77187  SlogP: 5.60167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319609  Sterimol/B1: 2.35043  Sterimol/B2: 3.59413  Sterimol/B3: 3.93302
  Sterimol/B4: 9.54971  Sterimol/L: 20.5009 
 
 Surface and Volume Properties
  Accessible surface: 710.062  Positive charged surface: 444.582  Negative charged surface: 265.48  Volume: 389.875
  Hydrophobic surface: 603.388  Hydrophilic surface: 106.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.