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ASINEX-ZINC00891800

 MMsINC code: MMs00209871
Type: Neutral
Formula: C26H25N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1cc(ccc1)C(=
O)C
InChI:   InChI=1/C26H25N3O4S/c1-17-10-18(2)24-13-22(26(31)28-25(24)11-17)16-29(15-20-6-5-9-27-14-20)34(32,33)23-8-4-7-21(12-23)19(3)30/h4-14H,15-16H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -5.70255  SlogP: 4.39404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113675  Sterimol/B1: 2.23331  Sterimol/B2: 3.48805  Sterimol/B3: 5.14033
  Sterimol/B4: 10.0619  Sterimol/L: 16.8907 
 
 Surface and Volume Properties
  Accessible surface: 677.215  Positive charged surface: 405.071  Negative charged surface: 272.144  Volume: 438.375
  Hydrophobic surface: 530.366  Hydrophilic surface: 146.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.