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CHEMBRIDGE-ZINC04841002

 MMsINC code: MMs00798146
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)COc1ccccc1C
InChI:   InChI=1/C20H21N3O2S/c1-3-23-19(13-25-18-12-8-7-9-15(18)2)21-22-20(23)26-14-17(24)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.73756  SlogP: 4.69322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462793  Sterimol/B1: 2.27045  Sterimol/B2: 3.72805  Sterimol/B3: 3.85127
  Sterimol/B4: 8.17252  Sterimol/L: 20.9141 
 
 Surface and Volume Properties
  Accessible surface: 659.661  Positive charged surface: 372.514  Negative charged surface: 287.147  Volume: 356.5
  Hydrophobic surface: 529.117  Hydrophilic surface: 130.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.