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ENAMINE-ZINC03218612

 MMsINC code: MMs01311933
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S(=O)(=O)(N)CCc1ccc(N)cc1
InChI:   InChI=1/C8H12N2O2S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=6.81072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.33788  SlogP: 0.09977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791438  Sterimol/B1: 2.42395  Sterimol/B2: 2.70133  Sterimol/B3: 3.68373
  Sterimol/B4: 4.82279  Sterimol/L: 13.1474 
 
 Surface and Volume Properties
  Accessible surface: 395.704  Positive charged surface: 231.636  Negative charged surface: 164.068  Volume: 176.875
  Hydrophobic surface: 198.551  Hydrophilic surface: 197.153
 
 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


MMs01311934
ENAMINE-ZINC03218612