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PUBCHEM-ZINC06095534

 MMsINC code: MMs03541612
Type: Neutral
Formula: C8H6ClN3O2S2
SMILES:   Clc1ccccc1-c1sc(S(=O)(=O)N)nn1
InChI:   InChI=1/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

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Potential Energy
Epot(MMFF94)=42.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.74 g/mol  logS: -4.96965  SlogP: 1.5059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180626  Sterimol/B1: 2.33581  Sterimol/B2: 2.43715  Sterimol/B3: 3.53404
  Sterimol/B4: 6.03824  Sterimol/L: 14.0101 
 
 Surface and Volume Properties
  Accessible surface: 429.272  Positive charged surface: 159.44  Negative charged surface: 269.832  Volume: 203.75
  Hydrophobic surface: 249.361  Hydrophilic surface: 179.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03541613
PUBCHEM-ZINC06095534