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ASINEX-ZINC00804911

 MMsINC code: MMs00172177
Type: Neutral
Formula: C15H11NO3S
SMILES:   s1c2c(nc1-c1ccc(OCC(O)=O)cc1)cccc2
InChI:   InChI=1/C15H11NO3S/c17-14(18)9-19-11-7-5-10(6-8-11)15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -4.80187  SlogP: 3.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00254553  Sterimol/B1: 2.3737  Sterimol/B2: 2.37639  Sterimol/B3: 2.8055
  Sterimol/B4: 5.56979  Sterimol/L: 18.2087 
 
 Surface and Volume Properties
  Accessible surface: 512.055  Positive charged surface: 269.135  Negative charged surface: 242.92  Volume: 255.375
  Hydrophobic surface: 374.781  Hydrophilic surface: 137.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00172178
ASINEX-ZINC00804911