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ASINEX-ZINC00729132

 MMsINC code: MMs00156112
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2OC)c1NCc1cc(OC)ccc1
InChI:   InChI=1/C23H24N2O3S/c1-27-16-8-5-7-15(13-16)14-24-23-21(17-9-6-12-20(17)29-23)22(26)25-18-10-3-4-11-19(18)28-2/h3-5,7-8,10-11,13,24H,6,9,12,14H2,1-2H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.55859  SlogP: 5.38474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159153  Sterimol/B1: 2.80622  Sterimol/B2: 4.73824  Sterimol/B3: 6.74589
  Sterimol/B4: 8.81355  Sterimol/L: 16.8954 
 
 Surface and Volume Properties
  Accessible surface: 710.045  Positive charged surface: 496.269  Negative charged surface: 213.776  Volume: 392.75
  Hydrophobic surface: 654.427  Hydrophilic surface: 55.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.