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PUBCHEM-ZINC04670457

 MMsINC code: MMs03150970
Type: Neutral
Formula: C8H10N2O3S2
SMILES:   s1c(cnc1NC(=O)CSCC(O)=O)C
InChI:   InChI=1/C8H10N2O3S2/c1-5-2-9-8(15-5)10-6(11)3-14-4-7(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)

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Potential Energy
Epot(MMFF94)=40.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.311 g/mol  logS: -2.35945  SlogP: 1.20782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100694  Sterimol/B1: 2.37541  Sterimol/B2: 2.51202  Sterimol/B3: 3.52562
  Sterimol/B4: 3.73267  Sterimol/L: 16.8104 
 
 Surface and Volume Properties
  Accessible surface: 454.441  Positive charged surface: 275.778  Negative charged surface: 178.664  Volume: 206.25
  Hydrophobic surface: 254.599  Hydrophilic surface: 199.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03150971
PUBCHEM-ZINC04670457