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ASINEX-ZINC00914304

 MMsINC code: MMs00217474
Type: Neutral
Formula: C27H27N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1cccnc1)c1ccc(cc1)C
(OCC)=O
InChI:   InChI=1/C27H27N3O5S/c1-4-35-27(32)21-9-11-24(12-10-21)36(33,34)30(16-20-6-5-13-28-15-20)17-23-14-22-8-7-18(2)19(3)25(22)29-26(23)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)=93.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.595 g/mol  logS: -5.78577  SlogP: 4.36814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152235  Sterimol/B1: 2.23492  Sterimol/B2: 3.74067  Sterimol/B3: 6.77981
  Sterimol/B4: 10.7917  Sterimol/L: 18.3008 
 
 Surface and Volume Properties
  Accessible surface: 761.349  Positive charged surface: 479.249  Negative charged surface: 282.1  Volume: 464.375
  Hydrophobic surface: 598.281  Hydrophilic surface: 163.068
 
 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.