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NCID-ZINC01603682

 MMsINC code: MMs02256320
Type: Neutral
Formula: C5H7NO3S2
SMILES:   s1cccc1C(S(O)(=O)=O)N
InChI:   InChI=1/C5H7NO3S2/c6-5(11(7,8)9)4-2-1-3-10-4/h1-3,5H,6H2,(H,7,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.247 g/mol  logS: -0.75775  SlogP: 0.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203669  Sterimol/B1: 3.1455  Sterimol/B2: 3.53208  Sterimol/B3: 3.9818
  Sterimol/B4: 4.1485  Sterimol/L: 10.5034 
 
 Surface and Volume Properties
  Accessible surface: 337.095  Positive charged surface: 150.224  Negative charged surface: 186.87  Volume: 145.375
  Hydrophobic surface: 170.48  Hydrophilic surface: 166.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02256321
NCID-ZINC01603682