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ENAMINE-ZINC03347148

 MMsINC code: MMs01387105
Type: Neutral
Formula: C19H24N2OS
SMILES:   S(C)c1ccc(cc1)CN(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C19H24N2OS/c1-15(17-7-5-4-6-8-17)20-19(22)14-21(2)13-16-9-11-18(23-3)12-10-16/h4-12,15H,13-14H2,1-3H3,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -4.54541  SlogP: 4.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532043  Sterimol/B1: 2.0546  Sterimol/B2: 3.71479  Sterimol/B3: 3.75453
  Sterimol/B4: 6.5311  Sterimol/L: 20.3506 
 
 Surface and Volume Properties
  Accessible surface: 626.65  Positive charged surface: 386.661  Negative charged surface: 239.988  Volume: 336.75
  Hydrophobic surface: 526.986  Hydrophilic surface: 99.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01387106
ENAMINE-ZINC03347148