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ASINEX-ZINC00918649

 MMsINC code: MMs00220025
Type: Neutral
Formula: C29H30N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCc1ccccc1C)c1ccc(cc1)C(
OC)=O
InChI:   InChI=1/C29H30N2O6S/c1-4-37-25-11-14-27-23(18-25)17-24(28(32)30-27)19-31(16-15-21-8-6-5-7-20(21)2)38(34,35)26-12-9-22(10-13-26)29(33)36-3/h5-14,17-18H,4,15-16,19H2,1-3H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.633 g/mol  logS: -6.99529  SlogP: 4.44939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100468  Sterimol/B1: 3.25725  Sterimol/B2: 4.43457  Sterimol/B3: 5.23824
  Sterimol/B4: 7.6664  Sterimol/L: 19.8017 
 
 Surface and Volume Properties
  Accessible surface: 772.385  Positive charged surface: 479.419  Negative charged surface: 292.966  Volume: 497.25
  Hydrophobic surface: 607.93  Hydrophilic surface: 164.455
 
 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.