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MAYBRIDGE-ZINC04347827

 MMsINC code: MMs02170234
Type: Neutral
Formula: C14H20N2O2S
SMILES:   S1C(C)(C)C(NC1c1ccc(N(C)C)cc1)C(O)=O
InChI:   InChI=1/C14H20N2O2S/c1-14(2)11(13(17)18)15-12(19-14)9-5-7-10(8-6-9)16(3)4/h5-8,11-12,15H,1-4H3,(H,17,18)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -2.7245  SlogP: 2.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771828  Sterimol/B1: 2.25315  Sterimol/B2: 2.55085  Sterimol/B3: 4.78142
  Sterimol/B4: 5.61279  Sterimol/L: 14.8039 
 
 Surface and Volume Properties
  Accessible surface: 506.559  Positive charged surface: 354.108  Negative charged surface: 152.451  Volume: 272.75
  Hydrophobic surface: 353.015  Hydrophilic surface: 153.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02170235
MAYBRIDGE-ZINC04347827