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ENAMINE-ZINC03479389

 MMsINC code: MMs01465266
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C20H20N2O3S/c1-14(7-8-15-5-3-2-4-6-15)22-19(23)12-25-20(24)16-9-10-17-18(11-16)26-13-21-17/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.98264  SlogP: 3.59057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409813  Sterimol/B1: 2.20099  Sterimol/B2: 2.51871  Sterimol/B3: 4.74502
  Sterimol/B4: 7.49128  Sterimol/L: 22.0003 
 
 Surface and Volume Properties
  Accessible surface: 659.313  Positive charged surface: 388.964  Negative charged surface: 270.35  Volume: 348.75
  Hydrophobic surface: 505.456  Hydrophilic surface: 153.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.