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PUBCHEM-ZINC06599418

 MMsINC code: MMs03814810
Type: Ionized
Formula: C7H9N2O3S3-
SMILES:   s1cc(cc1)C\N=C(/N)\CSS(=O)(=O)[O-]
InChI:   InChI=1/C7H10N2O3S3/c8-7(5-14-15(10,11)12)9-3-6-1-2-13-4-6/h1-2,4H,3,5H2,(H2,8,9)(H,10,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-9.84377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.358 g/mol  logS: -2.58139  SlogP: 1.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890723  Sterimol/B1: 2.54023  Sterimol/B2: 3.42148  Sterimol/B3: 3.48818
  Sterimol/B4: 4.63049  Sterimol/L: 14.4005 
 
 Surface and Volume Properties
  Accessible surface: 438.21  Positive charged surface: 170.596  Negative charged surface: 267.614  Volume: 206.125
  Hydrophobic surface: 241.687  Hydrophilic surface: 196.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03814809
PUBCHEM-ZINC06599418