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CHEMBRIDGE-ZINC04777271

 MMsINC code: MMs00786537
Type: Neutral
Formula: C21H18N4OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H18N4OS/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-18-12-7-13-27-18)23-20(24-25)17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=86.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -6.7525  SlogP: 4.76797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610706  Sterimol/B1: 2.097  Sterimol/B2: 3.61749  Sterimol/B3: 3.88149
  Sterimol/B4: 11.2365  Sterimol/L: 17.1062 
 
 Surface and Volume Properties
  Accessible surface: 678.63  Positive charged surface: 366.905  Negative charged surface: 311.725  Volume: 358.875
  Hydrophobic surface: 608.214  Hydrophilic surface: 70.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.