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COMGENEX-ZINC04346171

 MMsINC code: MMs01131542
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(Cc1cc(C)c(cc1)C)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23N3OS/c1-5-12-24-20(18-8-10-19(25-4)11-9-18)22-23-21(24)26-14-17-7-6-15(2)16(3)13-17/h5-11,13H,1,12,14H2,2-4H3

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Potential Energy
Epot(MMFF94)=93.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.44854  SlogP: 5.58164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330203  Sterimol/B1: 2.78705  Sterimol/B2: 4.53907  Sterimol/B3: 4.74994
  Sterimol/B4: 5.22698  Sterimol/L: 21.1574 
 
 Surface and Volume Properties
  Accessible surface: 662.154  Positive charged surface: 405.91  Negative charged surface: 256.244  Volume: 364.625
  Hydrophobic surface: 532.823  Hydrophilic surface: 129.331
 
 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.