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NCID-ZINC01683639

 MMsINC code: MMs02317260
Type: Neutral
Formula: C10H9NO4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(N)cc2)c1
InChI:   InChI=1/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.251 g/mol  logS: -2.67176  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251329  Sterimol/B1: 2.76658  Sterimol/B2: 2.88199  Sterimol/B3: 4.24461
  Sterimol/B4: 4.57163  Sterimol/L: 12.3758 
 
 Surface and Volume Properties
  Accessible surface: 403.873  Positive charged surface: 199.877  Negative charged surface: 192.925  Volume: 191.625
  Hydrophobic surface: 178.529  Hydrophilic surface: 225.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02317261
NCID-ZINC01683639