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COMGENEX-ZINC06676888

 MMsINC code: MMs01179271
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c2cc(ccc2nc1)C(=O)N(C(C)c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C21H20N4OS/c1-15(16-6-4-3-5-7-16)25(13-20-22-10-11-24(20)2)21(26)17-8-9-18-19(12-17)27-14-23-18/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=204.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -4.30319  SlogP: 5.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306618  Sterimol/B1: 2.48179  Sterimol/B2: 2.97201  Sterimol/B3: 6.47603
  Sterimol/B4: 7.64823  Sterimol/L: 13.7611 
 
 Surface and Volume Properties
  Accessible surface: 558.133  Positive charged surface: 372.807  Negative charged surface: 185.326  Volume: 353.625
  Hydrophobic surface: 431.091  Hydrophilic surface: 127.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.