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ACROSORGANICS-ZINC02242749

 MMsINC code: MMs00013271
Type: Ionized
Formula: C10H8NO3S-
SMILES:   S(=O)([O-])(=[NH])c1c2c(ccc1)c(O)ccc2
InChI:   InChI=1/C10H8NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6H,(H2-,11,12,13,14)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -3.15181  SlogP: 1.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484915  Sterimol/B1: 2.56108  Sterimol/B2: 3.13286  Sterimol/B3: 3.27306
  Sterimol/B4: 7.30229  Sterimol/L: 10.9991 
 
 Surface and Volume Properties
  Accessible surface: 375.528  Positive charged surface: 147.667  Negative charged surface: 216.211  Volume: 186.125
  Hydrophobic surface: 233.967  Hydrophilic surface: 141.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00013270
ACROSORGANICS-ZINC02242749