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ENAMINE-ZINC06589309

 MMsINC code: MMs01680362
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1c2c(nc1C1CCN(CC1)CC1=CC(Oc3c1ccc(c3)C)=O)cccc2
InChI:   InChI=1/C23H22N2O2S/c1-15-6-7-18-17(13-22(26)27-20(18)12-15)14-25-10-8-16(9-11-25)23-24-19-4-2-3-5-21(19)28-23/h2-7,12-13,16H,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.92564  SlogP: 4.78672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830233  Sterimol/B1: 2.28215  Sterimol/B2: 4.23322  Sterimol/B3: 4.92613
  Sterimol/B4: 8.07747  Sterimol/L: 18.8303 
 
 Surface and Volume Properties
  Accessible surface: 655.186  Positive charged surface: 394.616  Negative charged surface: 260.57  Volume: 373.75
  Hydrophobic surface: 561.728  Hydrophilic surface: 93.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01680363
ENAMINE-ZINC06589309