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ENAMINE-ZINC04205374

 MMsINC code: MMs01533693
Type: Neutral
Formula: C6H10N2O2S2
SMILES:   s1c(ccc1S(=O)(=O)N)CCN
InChI:   InChI=1/C6H10N2O2S2/c7-4-3-5-1-2-6(11-5)12(8,9)10/h1-2H,3-4,7H2,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=5.19416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.29 g/mol  logS: -1.45581  SlogP: -0.10333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733162  Sterimol/B1: 2.41823  Sterimol/B2: 2.97594  Sterimol/B3: 3.36437
  Sterimol/B4: 4.92483  Sterimol/L: 12.7655 
 
 Surface and Volume Properties
  Accessible surface: 381.837  Positive charged surface: 219.304  Negative charged surface: 162.533  Volume: 168.625
  Hydrophobic surface: 179.949  Hydrophilic surface: 201.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01533694
ENAMINE-ZINC04205374