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ENAMINE-ZINC02654429

 MMsINC code: MMs01277756
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1ccccc1O)c1cc(ccc1C)C
InChI:   InChI=1/C15H16N2O3S/c1-11-7-8-12(2)15(9-11)21(19,20)17-16-10-13-5-3-4-6-14(13)18/h3-10,17-18H,1-2H3/b16-10+

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Potential Energy
Epot(MMFF94)=99.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.78508  SlogP: 2.32144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135735  Sterimol/B1: 2.10035  Sterimol/B2: 4.34175  Sterimol/B3: 4.50051
  Sterimol/B4: 7.70818  Sterimol/L: 13.3989 
 
 Surface and Volume Properties
  Accessible surface: 523.271  Positive charged surface: 291.537  Negative charged surface: 231.734  Volume: 278.625
  Hydrophobic surface: 406.119  Hydrophilic surface: 117.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.