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ENAMINE-ZINC06111306

 MMsINC code: MMs01656639
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O
InChI:   InChI=1/C19H19N3O3S/c1-2-25-14-8-4-3-7-13(14)21-16(23)10-22-11-20-18-17(19(22)24)12-6-5-9-15(12)26-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=94.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.89436  SlogP: 3.38974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454553  Sterimol/B1: 2.43478  Sterimol/B2: 2.95385  Sterimol/B3: 5.01114
  Sterimol/B4: 7.26405  Sterimol/L: 18.6652 
 
 Surface and Volume Properties
  Accessible surface: 632.692  Positive charged surface: 418.603  Negative charged surface: 214.088  Volume: 336.25
  Hydrophobic surface: 502.228  Hydrophilic surface: 130.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.