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ENAMINE-ZINC03130097

 MMsINC code: MMs01290941
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(N)cc1C)C
InChI:   InChI=1/C8H12N2O2S/c1-6-5-7(9)3-4-8(6)10-13(2,11)12/h3-5,10H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.10421  SlogP: 0.94872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139168  Sterimol/B1: 2.01644  Sterimol/B2: 3.03514  Sterimol/B3: 3.25846
  Sterimol/B4: 6.57961  Sterimol/L: 11.4234 
 
 Surface and Volume Properties
  Accessible surface: 379.759  Positive charged surface: 218.233  Negative charged surface: 161.526  Volume: 178.125
  Hydrophobic surface: 233.367  Hydrophilic surface: 146.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.