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NCID-ZINC01760941

 MMsINC code: MMs02367225
Type: Neutral
Formula: C7H9NO2S2
SMILES:   S(CS(=O)(=O)N)c1ccccc1
InChI:   InChI=1/C7H9NO2S2/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.286 g/mol  logS: -2.30887  SlogP: 1.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790337  Sterimol/B1: 2.95067  Sterimol/B2: 3.00553  Sterimol/B3: 3.50041
  Sterimol/B4: 5.20424  Sterimol/L: 11.3251 
 
 Surface and Volume Properties
  Accessible surface: 365.56  Positive charged surface: 182.195  Negative charged surface: 183.365  Volume: 168.25
  Hydrophobic surface: 208.517  Hydrophilic surface: 157.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02367226
NCID-ZINC01760941