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PUBCHEM-ZINC03679428

 MMsINC code: MMs03040559
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1ccc(C)c1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C17H16N2O2S/c1-9-6-7-22-16(9)15-14-11(8-13(19-15)17(20)21)10-4-2-3-5-12(10)18-14/h2-7,13,15,18-19H,8H2,1H3,(H,20,21)/t13-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -3.48295  SlogP: 3.32159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146373  Sterimol/B1: 1.98553  Sterimol/B2: 4.254  Sterimol/B3: 5.99597
  Sterimol/B4: 8.32942  Sterimol/L: 13.339 
 
 Surface and Volume Properties
  Accessible surface: 524.886  Positive charged surface: 278.677  Negative charged surface: 241.643  Volume: 287
  Hydrophobic surface: 408.052  Hydrophilic surface: 116.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.