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PUBCHEM-ZINC06599418

 MMsINC code: MMs03814809
Type: Neutral
Formula: C7H10N2O3S3
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.366 g/mol  logS: -2.50987  SlogP: 0.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11016  Sterimol/B1: 3.21148  Sterimol/B2: 3.89145  Sterimol/B3: 4.00512
  Sterimol/B4: 4.75806  Sterimol/L: 12.7402 
 
 Surface and Volume Properties
  Accessible surface: 435.875  Positive charged surface: 197.447  Negative charged surface: 238.428  Volume: 206.875
  Hydrophobic surface: 228.843  Hydrophilic surface: 207.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03814810
PUBCHEM-ZINC06599418