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NCID-ZINC01757488

 MMsINC code: MMs02365446
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(=O)(=O)(c1cc(cc(O)c1O)CCN)c1ccc(N)cc1
InChI:   InChI=1/C14H16N2O4S/c15-6-5-9-7-12(17)14(18)13(8-9)21(19,20)11-3-1-10(16)2-4-11/h1-4,7-8,17-18H,5-6,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -2.0728  SlogP: 1.01397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826272  Sterimol/B1: 3.54347  Sterimol/B2: 4.46013  Sterimol/B3: 4.59818
  Sterimol/B4: 4.90854  Sterimol/L: 15.8181 
 
 Surface and Volume Properties
  Accessible surface: 517.164  Positive charged surface: 319.553  Negative charged surface: 197.611  Volume: 269.5
  Hydrophobic surface: 259.715  Hydrophilic surface: 257.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02365447
NCID-ZINC01757488