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ACROSORGANICS-ZINC01683638

 MMsINC code: MMs00010850
Type: Neutral
Formula: C10H9NO4S
SMILES:   S(O)(=O)(=O)c1c2c(c(N)cc1)c(O)ccc2
InChI:   InChI=1/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/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)=60.7861 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: 0.0310644  Sterimol/B1: 2.5583  Sterimol/B2: 2.57716  Sterimol/B3: 3.21686
  Sterimol/B4: 7.51921  Sterimol/L: 11.3416 
 
 Surface and Volume Properties
  Accessible surface: 391.734  Positive charged surface: 197.731  Negative charged surface: 182.931  Volume: 191.75
  Hydrophobic surface: 195.039  Hydrophilic surface: 196.695
 
 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


MMs00010851
ACROSORGANICS-ZINC01683638