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ENAMINE-ZINC04205089

 MMsINC code: MMs01533522
Type: Neutral
Formula: C5H8N2O2S2
SMILES:   s1c(ccc1S(=O)(=O)N)CN
InChI:   InChI=1/C5H8N2O2S2/c6-3-4-1-2-5(10-4)11(7,8)9/h1-2H,3,6H2,(H2,7,8,9)

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Potential Energy
Epot(MMFF94)=-0.861753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.263 g/mol  logS: -1.39434  SlogP: 0.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885788  Sterimol/B1: 2.40849  Sterimol/B2: 2.82638  Sterimol/B3: 3.22643
  Sterimol/B4: 4.80779  Sterimol/L: 11.5482 
 
 Surface and Volume Properties
  Accessible surface: 354.244  Positive charged surface: 189.554  Negative charged surface: 164.69  Volume: 151.375
  Hydrophobic surface: 145.61  Hydrophilic surface: 208.634
 
 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


MMs01533523
ENAMINE-ZINC04205089