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ASINEX-ZINC04217852

 MMsINC code: MMs00318793
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-8-10-20(11-9-16)28(25,26)23-12-4-6-18(15-23)21(24)22-14-17-5-3-7-19(13-17)27-2/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.07207  SlogP: 2.98712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902856  Sterimol/B1: 1.969  Sterimol/B2: 4.01662  Sterimol/B3: 4.39266
  Sterimol/B4: 9.63347  Sterimol/L: 16.6303 
 
 Surface and Volume Properties
  Accessible surface: 680.057  Positive charged surface: 440.875  Negative charged surface: 239.183  Volume: 381
  Hydrophobic surface: 570.326  Hydrophilic surface: 109.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.