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ASINEX-ZINC04205787

 MMsINC code: MMs00317664
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c2c(nc1C1CCCCC1C(O)=O)cccc2
InChI:   InChI=1/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.14654  SlogP: 3.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106926  Sterimol/B1: 3.17775  Sterimol/B2: 4.07379  Sterimol/B3: 4.65136
  Sterimol/B4: 5.43346  Sterimol/L: 13.9419 
 
 Surface and Volume Properties
  Accessible surface: 466.251  Positive charged surface: 286.385  Negative charged surface: 179.866  Volume: 242.5
  Hydrophobic surface: 373.581  Hydrophilic surface: 92.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00317665
ASINEX-ZINC04205787