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IFLAB-ZINC05154809

 MMsINC code: MMs02076565
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C14H16N2OS/c1-3-10(2)18-14-15-12(9-13(17)16-14)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.63733  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673501  Sterimol/B1: 2.31842  Sterimol/B2: 4.34195  Sterimol/B3: 4.98857
  Sterimol/B4: 6.9042  Sterimol/L: 14.1828 
 
 Surface and Volume Properties
  Accessible surface: 477.739  Positive charged surface: 272.231  Negative charged surface: 205.508  Volume: 255.375
  Hydrophobic surface: 328.812  Hydrophilic surface: 148.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.