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IBS-ZINC02273091

 MMsINC code: MMs01820858
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(CCC)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C15H18N2OS/c1-3-9-19-15-16-11(2)13(14(18)17-15)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=14.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.38854  SlogP: 3.13207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999864  Sterimol/B1: 3.22383  Sterimol/B2: 3.49768  Sterimol/B3: 4.34422
  Sterimol/B4: 5.70015  Sterimol/L: 15.5187 
 
 Surface and Volume Properties
  Accessible surface: 519.243  Positive charged surface: 324.396  Negative charged surface: 194.847  Volume: 271.625
  Hydrophobic surface: 389.681  Hydrophilic surface: 129.562
 
 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.