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OTAVA-ZINC00947784

 MMsINC code: MMs02557359
Type: Neutral
Formula: C26H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2)cc1
InChI:   InChI=1/C26H23N3O3S/c30-26(27-20-12-14-21(15-13-20)33(31,32)29-16-6-7-17-29)23-18-25(19-8-2-1-3-9-19)28-24-11-5-4-10-22(23)24/h1-5,8-15,18H,6-7,16-17H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.554 g/mol  logS: -6.80453  SlogP: 4.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431376  Sterimol/B1: 2.47521  Sterimol/B2: 4.17184  Sterimol/B3: 4.63728
  Sterimol/B4: 11.2831  Sterimol/L: 19.4267 
 
 Surface and Volume Properties
  Accessible surface: 742.177  Positive charged surface: 413.442  Negative charged surface: 317.663  Volume: 421.625
  Hydrophobic surface: 635.099  Hydrophilic surface: 107.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.