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ENAMINE-ZINC03356998

 MMsINC code: MMs01393354
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(CC(O)=O)c1nccn1-c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H16N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=61.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.83031  SlogP: 3.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594618  Sterimol/B1: 2.25124  Sterimol/B2: 4.24865  Sterimol/B3: 4.75652
  Sterimol/B4: 5.73112  Sterimol/L: 14.9972 
 
 Surface and Volume Properties
  Accessible surface: 520.405  Positive charged surface: 331.572  Negative charged surface: 188.833  Volume: 263.875
  Hydrophobic surface: 324.849  Hydrophilic surface: 195.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01393355
ENAMINE-ZINC03356998