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PUBCHEM-ZINC02016020

 MMsINC code: MMs02852166
Type: Neutral
Formula: C10H13NO4S2
SMILES:   s1c(CC(O)=O)c(nc1SCCCC(O)=O)C
InChI:   InChI=1/C10H13NO4S2/c1-6-7(5-9(14)15)17-10(11-6)16-4-2-3-8(12)13/h2-5H2,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=10.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.349 g/mol  logS: -2.45436  SlogP: 2.03549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357869  Sterimol/B1: 2.02045  Sterimol/B2: 2.59641  Sterimol/B3: 3.66553
  Sterimol/B4: 6.12505  Sterimol/L: 17.1572 
 
 Surface and Volume Properties
  Accessible surface: 496.086  Positive charged surface: 286.53  Negative charged surface: 209.556  Volume: 233.625
  Hydrophobic surface: 259.507  Hydrophilic surface: 236.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02852167
PUBCHEM-ZINC02016020