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CHEMBLOCK-ZINC00076468

 MMsINC code: MMs00494078
Type: Neutral
Formula: C6H3NO2S2
SMILES:   S1N=C(OC1=O)c1sccc1
InChI:   InChI=1/C6H3NO2S2/c8-6-9-5(7-11-6)4-2-1-3-10-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -3.08846  SlogP: 2.2931  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.94249e-07  Sterimol/B1: 2.18453  Sterimol/B2: 2.18555  Sterimol/B3: 3.0317
  Sterimol/B4: 4.24539  Sterimol/L: 11.1036 
 
 Surface and Volume Properties
  Accessible surface: 325.912  Positive charged surface: 96.1888  Negative charged surface: 229.723  Volume: 142.625
  Hydrophobic surface: 230.896  Hydrophilic surface: 95.016
 
 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.