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ASINEX-ZINC00891789

 MMsINC code: MMs00209863
Type: Neutral
Formula: C27H27N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1cc(ccc1)C(O
CC)=O
InChI:   InChI=1/C27H27N3O5S/c1-4-35-27(32)21-8-5-9-23(13-21)36(33,34)30(16-20-7-6-10-28-15-20)17-22-14-24-19(3)11-18(2)12-25(24)29-26(22)31/h5-15H,4,16-17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.595 g/mol  logS: -6.09922  SlogP: 4.36814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21526  Sterimol/B1: 2.46315  Sterimol/B2: 6.76718  Sterimol/B3: 6.96579
  Sterimol/B4: 9.26789  Sterimol/L: 16.3755 
 
 Surface and Volume Properties
  Accessible surface: 767.914  Positive charged surface: 484.362  Negative charged surface: 283.551  Volume: 466.375
  Hydrophobic surface: 591.771  Hydrophilic surface: 176.143
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.