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CHEMBRIDGE-ZINC01074535

MMsINC code: MMs00658865

Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)C(Oc1ccccc1)C
InChI:   InChI=1/C20H21N3O2S/c1-3-23-19(15(2)25-17-12-8-5-9-13-17)21-22-20(23)26-14-18(24)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=80.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.9043  SlogP: 4.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374889  Sterimol/B1: 2.39997  Sterimol/B2: 3.32978  Sterimol/B3: 4.00348
  Sterimol/B4: 8.31116  Sterimol/L: 20.6267 
 
 Surface and Volume Properties
  Accessible surface: 649.871  Positive charged surface: 355.868  Negative charged surface: 294.003  Volume: 357.375
  Hydrophobic surface: 503.492  Hydrophilic surface: 146.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.