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PUBCHEM-ZINC06268628

 MMsINC code: MMs03649444
Type: Neutral
Formula: C16H18N2O2S
SMILES:   s1ccc(C)c1C(N1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C16H18N2O2S/c1-11-7-10-21-15(11)14(12-5-2-3-8-17-12)18-9-4-6-13(18)16(19)20/h2-3,5,7-8,10,13-14H,4,6,9H2,1H3,(H,19,20)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1201 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: 0.27839  Sterimol/B1: 1.969  Sterimol/B2: 5.67018  Sterimol/B3: 6.04945
  Sterimol/B4: 6.19854  Sterimol/L: 12.0582 
 
 Surface and Volume Properties
  Accessible surface: 501.019  Positive charged surface: 310.395  Negative charged surface: 190.624  Volume: 285.625
  Hydrophobic surface: 431.448  Hydrophilic surface: 69.571
 
 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


MMs03649445
PUBCHEM-ZINC06268628