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PUBCHEM-ZINC06044176

 MMsINC code: MMs03510615
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1cc(cc1C(N1CCCC1C(O)=O)c1c2c(ncc1)cccc2)C
InChI:   InChI=1/C20H20N2O2S/c1-13-11-18(25-12-13)19(22-10-4-7-17(22)20(23)24)15-8-9-21-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,11-12,17,19H,4,7,10H2,1H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.12813  SlogP: 4.33862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224113  Sterimol/B1: 2.01595  Sterimol/B2: 4.10771  Sterimol/B3: 4.39089
  Sterimol/B4: 10.3673  Sterimol/L: 13.1658 
 
 Surface and Volume Properties
  Accessible surface: 565.154  Positive charged surface: 358.581  Negative charged surface: 203.61  Volume: 331.5
  Hydrophobic surface: 479.374  Hydrophilic surface: 85.78
 
 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.