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PUBCHEM-ZINC03906511

 MMsINC code: MMs03084101
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1-c1nc2n(C=CC(=C2)C)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H17N3OS/c1-13-5-3-6-15(11-13)20(24)22-19-18(16-7-4-10-25-16)21-17-12-14(2)8-9-23(17)19/h3-12H,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=109.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.71902  SlogP: 5.05992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293865  Sterimol/B1: 2.66234  Sterimol/B2: 3.61418  Sterimol/B3: 4.08772
  Sterimol/B4: 9.83794  Sterimol/L: 14.9202 
 
 Surface and Volume Properties
  Accessible surface: 596.312  Positive charged surface: 315.032  Negative charged surface: 281.281  Volume: 331.5
  Hydrophobic surface: 554.285  Hydrophilic surface: 42.027
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.