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ACROSORGANICS-ZINC01688378

 MMsINC code: MMs00010991
Type: Ionized
Formula: C10H8NO3S-
SMILES:   S(=O)(=O)([O-])c1c2c(cccc2N)ccc1
InChI:   InChI=1/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -3.10523  SlogP: 1.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339357  Sterimol/B1: 2.62711  Sterimol/B2: 3.32302  Sterimol/B3: 4.63795
  Sterimol/B4: 4.84225  Sterimol/L: 11.0552 
 
 Surface and Volume Properties
  Accessible surface: 364.156  Positive charged surface: 152.564  Negative charged surface: 202.663  Volume: 182.625
  Hydrophobic surface: 229.027  Hydrophilic surface: 135.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00010990
ACROSORGANICS-ZINC01688378