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CHEMDIV-ZINC03906467

 MMsINC code: MMs00919103
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C20H17N3OS/c24-18(12-11-15-7-2-1-3-8-15)22-20-19(16-9-6-14-25-16)21-17-10-4-5-13-23(17)20/h1-10,13-14H,11-12H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -4.85809  SlogP: 4.68037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398307  Sterimol/B1: 3.22585  Sterimol/B2: 3.78463  Sterimol/B3: 6.38013
  Sterimol/B4: 7.06473  Sterimol/L: 16.0655 
 
 Surface and Volume Properties
  Accessible surface: 609.218  Positive charged surface: 320.301  Negative charged surface: 288.917  Volume: 333.5
  Hydrophobic surface: 561.59  Hydrophilic surface: 47.628
 
 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.