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ASINEX-ZINC00843836

 MMsINC code: MMs00189032
Type: Neutral
Formula: C30H29N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(NC(=O)C)cc1)c1
ccc(cc1)C
InChI:   InChI=1/C30H29N3O4S/c1-21-11-17-26(18-12-21)38(36,37)33(24-15-13-23(14-16-24)31-22(2)34)20-25(35)19-32-29-9-5-3-7-27(29)28-8-4-6-10-30(28)32/h3-18,25,35H,19-20H2,1-2H3,(H,31,34)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.645 g/mol  logS: -7.42806  SlogP: 5.58412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950468  Sterimol/B1: 2.39352  Sterimol/B2: 3.11183  Sterimol/B3: 5.19471
  Sterimol/B4: 12.9649  Sterimol/L: 17.7745 
 
 Surface and Volume Properties
  Accessible surface: 820.597  Positive charged surface: 459.053  Negative charged surface: 351.189  Volume: 498
  Hydrophobic surface: 713.228  Hydrophilic surface: 107.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.