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CHEMBRIDGE-ZINC02460956

 MMsINC code: MMs00709440
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cccc1C(=O)NCCCc1nc2c(n1CC(C)=C)cccc2
InChI:   InChI=1/C19H21N3OS/c1-14(2)13-22-16-8-4-3-7-15(16)21-18(22)10-5-11-20-19(23)17-9-6-12-24-17/h3-4,6-9,12H,1,5,10-11,13H2,2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=54.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -4.02753  SlogP: 4.30287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927558  Sterimol/B1: 2.40775  Sterimol/B2: 4.10767  Sterimol/B3: 4.24149
  Sterimol/B4: 7.60536  Sterimol/L: 18.2966 
 
 Surface and Volume Properties
  Accessible surface: 603.486  Positive charged surface: 338.729  Negative charged surface: 264.758  Volume: 334.875
  Hydrophobic surface: 502.999  Hydrophilic surface: 100.487
 
 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.