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ENAMINE-ZINC03356998

 MMsINC code: MMs01393355
Type: Ionized
Formula: C14H15N2O2S-
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)/p-1

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Potential Energy
Epot(MMFF94)=63.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -5.09076  SlogP: 1.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582867  Sterimol/B1: 2.17844  Sterimol/B2: 4.86505  Sterimol/B3: 5.03183
  Sterimol/B4: 5.48809  Sterimol/L: 14.1449 
 
 Surface and Volume Properties
  Accessible surface: 514.107  Positive charged surface: 290.948  Negative charged surface: 223.159  Volume: 263.75
  Hydrophobic surface: 326.642  Hydrophilic surface: 187.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01393354
ENAMINE-ZINC03356998