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NANOSIN-ZINC00251286

 MMsINC code: MMs02191585
Type: Neutral
Formula: C7H5NO2S2
SMILES:   S1N=C(OC1=O)c1sc(cc1)C
InChI:   InChI=1/C7H5NO2S2/c1-4-2-3-5(11-4)6-8-12-7(9)10-6/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -3.40185  SlogP: 2.60152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112044  Sterimol/B1: 2.19306  Sterimol/B2: 2.51215  Sterimol/B3: 2.74172
  Sterimol/B4: 4.53807  Sterimol/L: 12.0731 
 
 Surface and Volume Properties
  Accessible surface: 357.252  Positive charged surface: 131.393  Negative charged surface: 225.859  Volume: 157.75
  Hydrophobic surface: 259.704  Hydrophilic surface: 97.548
 
 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.