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PUBCHEM-ZINC05497603

 MMsINC code: MMs03286994
Type: Neutral
Formula: C17H16N2O2S
SMILES:   SCC(NCc1c2c(nc3c1cccc3)cccc2)C(O)=O
InChI:   InChI=1/C17H16N2O2S/c20-17(21)16(10-22)18-9-13-11-5-1-3-7-14(11)19-15-8-4-2-6-12(13)15/h1-8,16,18,22H,9-10H2,(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.5449  SlogP: 3.127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766286  Sterimol/B1: 2.44505  Sterimol/B2: 3.09579  Sterimol/B3: 3.3628
  Sterimol/B4: 9.58046  Sterimol/L: 12.6595 
 
 Surface and Volume Properties
  Accessible surface: 525.04  Positive charged surface: 302.944  Negative charged surface: 213.215  Volume: 290.125
  Hydrophobic surface: 363.332  Hydrophilic surface: 161.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03286995
PUBCHEM-ZINC05497603