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ASINEX-ZINC01329130

 MMsINC code: MMs00236550
Type: Neutral
Formula: C27H29N3O3S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1cccnc1)c1ccc(cc1)C(C)
(C)C
InChI:   InChI=1/C27H29N3O3S/c1-19-7-5-9-21-15-22(26(31)29-25(19)21)18-30(17-20-8-6-14-28-16-20)34(32,33)24-12-10-23(11-13-24)27(2,3)4/h5-16H,17-18H2,1-4H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -6.62249  SlogP: 5.18052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132642  Sterimol/B1: 2.34863  Sterimol/B2: 2.50614  Sterimol/B3: 6.14839
  Sterimol/B4: 10.395  Sterimol/L: 17.1116 
 
 Surface and Volume Properties
  Accessible surface: 684.912  Positive charged surface: 424.901  Negative charged surface: 260.011  Volume: 456
  Hydrophobic surface: 521.14  Hydrophilic surface: 163.772
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.