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ASINEX-ZINC00843580

 MMsINC code: MMs00188922
Type: Neutral
Formula: C27H25N3O5S
SMILES:   S1\C(=N\c2ccccc2)\N(CCc2ccc(OC)cc2)C(=O)CC1C(=O)Nc1ccc(cc1)C
(O)=O
InChI:   InChI=1/C27H25N3O5S/c1-35-22-13-7-18(8-14-22)15-16-30-24(31)17-23(36-27(30)29-20-5-3-2-4-6-20)25(32)28-21-11-9-19(10-12-21)26(33)34/h2-14,23H,15-17H2,1H3,(H,28,32)(H,33,34)/b29-27+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.579 g/mol  logS: -6.88724  SlogP: 4.59637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377775  Sterimol/B1: 3.12717  Sterimol/B2: 3.22746  Sterimol/B3: 4.59086
  Sterimol/B4: 6.6261  Sterimol/L: 24.2924 
 
 Surface and Volume Properties
  Accessible surface: 779.746  Positive charged surface: 451.987  Negative charged surface: 327.759  Volume: 461
  Hydrophobic surface: 561.539  Hydrophilic surface: 218.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00188923
ASINEX-ZINC00843580