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NCID-ZINC01564414

 MMsINC code: MMs02226067
Type: Neutral
Formula: C10H9NO3S
SMILES:   s1c2c(cc1)c(OCC)nc(c2)C(O)=O
InChI:   InChI=1/C10H9NO3S/c1-2-14-9-6-3-4-15-8(6)5-7(11-9)10(12)13/h3-5H,2H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -2.43834  SlogP: 2.3932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221761  Sterimol/B1: 2.37457  Sterimol/B2: 2.37592  Sterimol/B3: 5.91266
  Sterimol/B4: 6.04497  Sterimol/L: 11.3994 
 
 Surface and Volume Properties
  Accessible surface: 421.099  Positive charged surface: 233.196  Negative charged surface: 181.92  Volume: 194.375
  Hydrophobic surface: 277.581  Hydrophilic surface: 143.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02226068
NCID-ZINC01564414