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COMGENEX-ZINC00966239

MMsINC code: MMs01128712

Type: Neutral
Formula: C23H21N3O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCc1ncccc1)c1oc2c(n1)cc(cc2)C
InChI:   InChI=1/C23H21N3O2S/c1-16-8-9-21-20(13-16)26-23(28-21)29-15-17-5-4-6-18(14-17)22(27)25-12-10-19-7-2-3-11-24-19/h2-9,11,13-14H,10,12,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.75013  SlogP: 5.06239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234307  Sterimol/B1: 2.80771  Sterimol/B2: 3.1193  Sterimol/B3: 4.60091
  Sterimol/B4: 7.68618  Sterimol/L: 24.1399 
 
 Surface and Volume Properties
  Accessible surface: 733.691  Positive charged surface: 436.39  Negative charged surface: 297.301  Volume: 386.25
  Hydrophobic surface: 598.089  Hydrophilic surface: 135.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.