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PUBCHEM-ZINC06371891

 MMsINC code: MMs03690058
Type: Ionized
Formula: C8H13N2O4S2-
SMILES:   S(CC(=O)NC(C(=O)[O-])CO)C(=S)N(C)C
InChI:   InChI=1/C8H14N2O4S2/c1-10(2)8(15)16-4-6(12)9-5(3-11)7(13)14/h5,11H,3-4H2,1-2H3,(H,9,12)(H,13,14)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=30.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.334 g/mol  logS: -2.40318  SlogP: -2.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072672  Sterimol/B1: 2.93244  Sterimol/B2: 3.26999  Sterimol/B3: 4.29298
  Sterimol/B4: 5.26055  Sterimol/L: 13.9146 
 
 Surface and Volume Properties
  Accessible surface: 462.26  Positive charged surface: 264.356  Negative charged surface: 197.904  Volume: 226.625
  Hydrophobic surface: 217.832  Hydrophilic surface: 244.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03690057
PUBCHEM-ZINC06371891