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PUBCHEM-ZINC04329401

 MMsINC code: MMs03114063
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(Cc1ccc(cc1)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3OS/c1-14(2)23-19(17-9-11-18(24-4)12-10-17)21-22-20(23)25-13-16-7-5-15(3)6-8-16/h5-12,14H,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=85.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -7.13281  SlogP: 5.49722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411404  Sterimol/B1: 3.81462  Sterimol/B2: 3.99906  Sterimol/B3: 4.21852
  Sterimol/B4: 5.05428  Sterimol/L: 21.1665 
 
 Surface and Volume Properties
  Accessible surface: 641.053  Positive charged surface: 401.297  Negative charged surface: 239.757  Volume: 353.25
  Hydrophobic surface: 534.856  Hydrophilic surface: 106.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.