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NCID-ZINC01587457

 MMsINC code: MMs02243291
Type: Neutral
Formula: C7H10N2O2S2
SMILES:   s1cc(nc1CSCCO)C(=O)N
InChI:   InChI=1/C7H10N2O2S2/c8-7(11)5-3-13-6(9-5)4-12-2-1-10/h3,10H,1-2,4H2,(H2,8,11)

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Potential Energy
Epot(MMFF94)=27.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.301 g/mol  logS: -1.25427  SlogP: 0.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494746  Sterimol/B1: 2.39046  Sterimol/B2: 2.91418  Sterimol/B3: 3.71634
  Sterimol/B4: 5.44117  Sterimol/L: 14.4559 
 
 Surface and Volume Properties
  Accessible surface: 422.274  Positive charged surface: 256.051  Negative charged surface: 166.223  Volume: 185.75
  Hydrophobic surface: 215.008  Hydrophilic surface: 207.266
 
 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: no related molecules available.