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ENAMINE-ZINC06652392

 MMsINC code: MMs01692932
Type: Neutral
Formula: C19H23N3OS
SMILES:   S(CCC(NCc1ccc(OC)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C19H23N3OS/c1-23-15-9-7-14(8-10-15)13-20-18(11-12-24-2)19-21-16-5-3-4-6-17(16)22-19/h3-10,18,20H,11-13H2,1-2H3,(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -4.38883  SlogP: 4.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509296  Sterimol/B1: 2.55622  Sterimol/B2: 4.29052  Sterimol/B3: 4.55174
  Sterimol/B4: 10.9278  Sterimol/L: 16.3207 
 
 Surface and Volume Properties
  Accessible surface: 634.475  Positive charged surface: 397.85  Negative charged surface: 236.625  Volume: 340.75
  Hydrophobic surface: 545.202  Hydrophilic surface: 89.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01692933
ENAMINE-ZINC06652392