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ENAMINE-ZINC03269288

 MMsINC code: MMs01341488
Type: Neutral
Formula: C20H23NO3S2
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)NC1CCCCCC1)=O
InChI:   InChI=1/C20H23NO3S2/c22-19(21-15-7-3-1-2-4-8-15)14-24-20(23)17(18-10-6-12-26-18)13-16-9-5-11-25-16/h5-6,9-13,15H,1-4,7-8,14H2,(H,21,22)/b17-13+

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Potential Energy
Epot(MMFF94)=115.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.54 g/mol  logS: -5.82219  SlogP: 4.7324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327745  Sterimol/B1: 3.43314  Sterimol/B2: 4.10411  Sterimol/B3: 4.1649
  Sterimol/B4: 5.74464  Sterimol/L: 19.7758 
 
 Surface and Volume Properties
  Accessible surface: 655.274  Positive charged surface: 402.497  Negative charged surface: 252.776  Volume: 362.5
  Hydrophobic surface: 579.019  Hydrophilic surface: 76.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.