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ENAMINE-ZINC03287629

 MMsINC code: MMs01351380
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)c1cc(ccc1C)C)c1[nH]nc(n1)COc1ccccc1C
InChI:   InChI=1/C20H21N3O2S/c1-13-8-9-14(2)16(10-13)17(24)12-26-20-21-19(22-23-20)11-25-18-7-5-4-6-15(18)3/h4-10H,11-12H2,1-3H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=104.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.46418  SlogP: 4.55036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708813  Sterimol/B1: 2.21705  Sterimol/B2: 3.0642  Sterimol/B3: 5.43299
  Sterimol/B4: 9.8946  Sterimol/L: 17.6551 
 
 Surface and Volume Properties
  Accessible surface: 668.131  Positive charged surface: 401.669  Negative charged surface: 266.462  Volume: 351.875
  Hydrophobic surface: 519.943  Hydrophilic surface: 148.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.