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PUBCHEM-ZINC02847044

 MMsINC code: MMs02936781
Type: Neutral
Formula: C25H19N3O3S
SMILES:   S(=O)(=O)(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1c2c3c(ccc2)C(=O)Nc3cc
1
InChI:   InChI=1/C25H19N3O3S/c1-2-28-21-9-4-3-6-16(21)19-14-15(10-12-22(19)28)27-32(30,31)23-13-11-20-24-17(23)7-5-8-18(24)25(29)26-20/h3-14,27H,2H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.511 g/mol  logS: -7.60689  SlogP: 5.6005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246169  Sterimol/B1: 3.28703  Sterimol/B2: 3.52881  Sterimol/B3: 6.86747
  Sterimol/B4: 7.76144  Sterimol/L: 13.8777 
 
 Surface and Volume Properties
  Accessible surface: 655.711  Positive charged surface: 352.833  Negative charged surface: 286.449  Volume: 394.375
  Hydrophobic surface: 475.043  Hydrophilic surface: 180.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.