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PUBCHEM-ZINC05779032

 MMsINC code: MMs03383227
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-13-9-10-17(11-14(13)2)19-22-23-20(25-19)26-15(3)18(24)21-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.19057  SlogP: 4.41684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300362  Sterimol/B1: 3.71633  Sterimol/B2: 4.30687  Sterimol/B3: 4.39429
  Sterimol/B4: 4.6984  Sterimol/L: 21.4003 
 
 Surface and Volume Properties
  Accessible surface: 667.952  Positive charged surface: 369.343  Negative charged surface: 298.609  Volume: 351.875
  Hydrophobic surface: 508.143  Hydrophilic surface: 159.809
 
 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.