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PUBCHEM-ZINC06257109

 MMsINC code: MMs03642707
Type: Neutral
Formula: C16H18N2O2S
SMILES:   s1cccc1C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C16H18N2O2S/c1-11-5-2-8-17-14(11)15(13-7-4-10-21-13)18-9-3-6-12(18)16(19)20/h2,4-5,7-8,10,12,15H,3,6,9H2,1H3,(H,19,20)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -2.43437  SlogP: 3.18542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320299  Sterimol/B1: 1.99334  Sterimol/B2: 5.79576  Sterimol/B3: 6.21181
  Sterimol/B4: 6.69428  Sterimol/L: 11.7791 
 
 Surface and Volume Properties
  Accessible surface: 503.784  Positive charged surface: 320.169  Negative charged surface: 183.614  Volume: 285.5
  Hydrophobic surface: 436.658  Hydrophilic surface: 67.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03642708
PUBCHEM-ZINC06257109