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ASINEX-ZINC00885248

 MMsINC code: MMs00207744
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N(Cc1cc2c(nc1O)cc(cc2C)C)CC1OCCC1
InChI:   InChI=1/C26H29N3O4S/c1-16-11-17(2)21-13-18(24(30)27-23(21)12-16)14-29(15-19-7-6-10-33-19)26(34)28-22-9-5-4-8-20(22)25(31)32-3/h4-5,8-9,11-13,19H,6-7,10,14-15H2,1-3H3,(H,27,30)(H,28,34)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -7.10612  SlogP: 4.98824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262457  Sterimol/B1: 4.2915  Sterimol/B2: 5.66385  Sterimol/B3: 6.49827
  Sterimol/B4: 6.58796  Sterimol/L: 16.4933 
 
 Surface and Volume Properties
  Accessible surface: 747.974  Positive charged surface: 509.616  Negative charged surface: 233.189  Volume: 453.75
  Hydrophobic surface: 610.193  Hydrophilic surface: 137.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.