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ENAMINE-ZINC02631982

 MMsINC code: MMs01262929
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-15(12-13-16-8-4-2-5-9-16)21-18(24)14-26-20-23-22-19(25-20)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=63.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -7.50597  SlogP: 3.96617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257072  Sterimol/B1: 2.1547  Sterimol/B2: 2.51432  Sterimol/B3: 4.42263
  Sterimol/B4: 8.45284  Sterimol/L: 22.0109 
 
 Surface and Volume Properties
  Accessible surface: 681.354  Positive charged surface: 379.511  Negative charged surface: 301.844  Volume: 355.625
  Hydrophobic surface: 515.484  Hydrophilic surface: 165.87
 
 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.