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PUBCHEM-ZINC03591081

 MMsINC code: MMs03018047
Type: Ionized
Formula: C10H7NO5S2-2
SMILES:   s1c2c(CCSC2)c(C(=O)[O-])c1NC(=O)C(=O)[O-]
InChI:   InChI=1/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)/p-2

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Potential Energy
Epot(MMFF94)=66.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -3.34035  SlogP: -1.14433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244826  Sterimol/B1: 2.75158  Sterimol/B2: 2.94742  Sterimol/B3: 3.87062
  Sterimol/B4: 5.43856  Sterimol/L: 13.8179 
 
 Surface and Volume Properties
  Accessible surface: 426.902  Positive charged surface: 191.855  Negative charged surface: 235.047  Volume: 217.125
  Hydrophobic surface: 161.627  Hydrophilic surface: 265.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03018046
PUBCHEM-ZINC03591081