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ENAMINE-ZINC06881574

 MMsINC code: MMs01709954
Type: Neutral
Formula: C22H24N2O2S
SMILES:   s1cccc1C(N1CCCC1)CNC(=O)c1cc2c(cc1OC)cccc2
InChI:   InChI=1/C22H24N2O2S/c1-26-20-14-17-8-3-2-7-16(17)13-18(20)22(25)23-15-19(21-9-6-12-27-21)24-10-4-5-11-24/h2-3,6-9,12-14,19H,4-5,10-11,15H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.48411  SlogP: 4.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761844  Sterimol/B1: 2.46856  Sterimol/B2: 3.91968  Sterimol/B3: 4.57648
  Sterimol/B4: 9.51278  Sterimol/L: 17.2835 
 
 Surface and Volume Properties
  Accessible surface: 658.572  Positive charged surface: 424.025  Negative charged surface: 223.727  Volume: 371.875
  Hydrophobic surface: 619.567  Hydrophilic surface: 39.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01709955
ENAMINE-ZINC06881574