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CHEMDIV-ZINC06807132

 MMsINC code: MMs01034610
Type: Neutral
Formula: C20H18N4OS
SMILES:   s1cccc1CNC(=O)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C20H18N4OS/c1-15-18(19(25)21-14-17-10-7-13-26-17)20(23-11-5-6-12-23)24(22-15)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=80.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -4.04523  SlogP: 4.22932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978535  Sterimol/B1: 2.36119  Sterimol/B2: 3.93751  Sterimol/B3: 4.20028
  Sterimol/B4: 9.27114  Sterimol/L: 16.6219 
 
 Surface and Volume Properties
  Accessible surface: 614.627  Positive charged surface: 310.689  Negative charged surface: 303.938  Volume: 347.25
  Hydrophobic surface: 540.492  Hydrophilic surface: 74.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.