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ENAMINE-ZINC03888713

 MMsINC code: MMs01529763
Type: Neutral
Formula: C7H10N2O2S
SMILES:   S(=O)(=O)(N)c1cc(N)ccc1C
InChI:   InChI=1/C7H10N2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.49284  SlogP: 0.22462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833272  Sterimol/B1: 2.60513  Sterimol/B2: 3.1176  Sterimol/B3: 3.14964
  Sterimol/B4: 6.18119  Sterimol/L: 10.2945 
 
 Surface and Volume Properties
  Accessible surface: 352.22  Positive charged surface: 197.461  Negative charged surface: 154.759  Volume: 159
  Hydrophobic surface: 169.751  Hydrophilic surface: 182.469
 
 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


MMs01529764
ENAMINE-ZINC03888713