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NCID-ZINC01600107

 MMsINC code: MMs02253304
Type: Neutral
Formula: C8H5NO3S
SMILES:   S=C=Nc1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C8H5NO3S/c10-7-3-5(9-4-13)1-2-6(7)8(11)12/h1-3,10H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.198 g/mol  logS: -2.17592  SlogP: 1.8247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00568107  Sterimol/B1: 2.25485  Sterimol/B2: 2.41115  Sterimol/B3: 2.78393
  Sterimol/B4: 4.94544  Sterimol/L: 12.3442 
 
 Surface and Volume Properties
  Accessible surface: 359.234  Positive charged surface: 168.706  Negative charged surface: 190.528  Volume: 160.625
  Hydrophobic surface: 113.656  Hydrophilic surface: 245.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02253305
NCID-ZINC01600107