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CHEMBLOCK-ZINC00112053

 MMsINC code: MMs00499632
Type: Neutral
Formula: C8H7NO2S3
SMILES:   S1N=C(OC1=O)c1cc(sc1SC)C
InChI:   InChI=1/C8H7NO2S3/c1-4-3-5(7(12-2)13-4)6-9-14-8(10)11-6/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.347 g/mol  logS: -4.58159  SlogP: 3.32342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254064  Sterimol/B1: 2.20838  Sterimol/B2: 2.37531  Sterimol/B3: 2.512
  Sterimol/B4: 8.65627  Sterimol/L: 11.2809 
 
 Surface and Volume Properties
  Accessible surface: 406.628  Positive charged surface: 167.391  Negative charged surface: 239.237  Volume: 198.375
  Hydrophobic surface: 290.525  Hydrophilic surface: 116.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.