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IFLAB-ZINC05154865

 MMsINC code: MMs02076625
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NCCC)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H17N3O2S/c1-2-8-16-14(20)10-21-15-17-12(9-13(19)18-15)11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=18.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.48269  SlogP: 1.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930625  Sterimol/B1: 2.37503  Sterimol/B2: 2.37648  Sterimol/B3: 4.99939
  Sterimol/B4: 6.59932  Sterimol/L: 16.474 
 
 Surface and Volume Properties
  Accessible surface: 562.118  Positive charged surface: 332.761  Negative charged surface: 229.358  Volume: 283.75
  Hydrophobic surface: 363.764  Hydrophilic surface: 198.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.