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PUBCHEM-ZINC06257030

 MMsINC code: MMs03642595
Type: Neutral
Formula: C17H20N2O2S
SMILES:   s1cc(cc1C(N1CCCC1C(O)=O)c1ncccc1C)C
InChI:   InChI=1/C17H20N2O2S/c1-11-9-14(22-10-11)16(15-12(2)5-3-7-18-15)19-8-4-6-13(19)17(20)21/h3,5,7,9-10,13,16H,4,6,8H2,1-2H3,(H,20,21)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -2.59484  SlogP: 3.49384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242246  Sterimol/B1: 2.21791  Sterimol/B2: 3.61731  Sterimol/B3: 6.01329
  Sterimol/B4: 8.11125  Sterimol/L: 12.3845 
 
 Surface and Volume Properties
  Accessible surface: 520.283  Positive charged surface: 342.283  Negative charged surface: 178  Volume: 302.5
  Hydrophobic surface: 463.51  Hydrophilic surface: 56.773
 
 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.