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PUBCHEM-ZINC02016020

 MMsINC code: MMs02852167
Type: Ionized
Formula: C10H11NO4S2-2
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)/p-2

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Potential Energy
Epot(MMFF94)=17.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: -2.97526  SlogP: -0.63391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035274  Sterimol/B1: 2.12951  Sterimol/B2: 2.37817  Sterimol/B3: 3.83177
  Sterimol/B4: 6.15289  Sterimol/L: 15.5106 
 
 Surface and Volume Properties
  Accessible surface: 479.344  Positive charged surface: 231.437  Negative charged surface: 247.907  Volume: 227.875
  Hydrophobic surface: 252.76  Hydrophilic surface: 226.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02852166
PUBCHEM-ZINC02016020