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PUBCHEM-ZINC06080245

 MMsINC code: MMs03532903
Type: Neutral
Formula: C19H18N2O2S
SMILES:   s1cc(cc1)C(N1CCCC1C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C19H18N2O2S/c22-19(23)17-6-3-8-21(17)18(14-7-9-24-12-14)15-10-13-4-1-2-5-16(13)20-11-15/h1-2,4-5,7,9-12,17-18H,3,6,8H2,(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -3.81474  SlogP: 4.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156226  Sterimol/B1: 2.79543  Sterimol/B2: 5.41904  Sterimol/B3: 5.53453
  Sterimol/B4: 6.11205  Sterimol/L: 13.993 
 
 Surface and Volume Properties
  Accessible surface: 535.602  Positive charged surface: 308.984  Negative charged surface: 221.334  Volume: 314.5
  Hydrophobic surface: 457.272  Hydrophilic surface: 78.33
 
 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: no related molecules available.