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IFLAB-ZINC04275740

 MMsINC code: MMs02034406
Type: Neutral
Formula: C12H16N2O2S
SMILES:   s1ccc(C(=O)N)c1NC(=O)C1CCCCC1
InChI:   InChI=1/C12H16N2O2S/c13-10(15)9-6-7-17-12(9)14-11(16)8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=27.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.65862  SlogP: 2.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419396  Sterimol/B1: 2.86933  Sterimol/B2: 3.2918  Sterimol/B3: 3.65323
  Sterimol/B4: 5.15333  Sterimol/L: 13.6974 
 
 Surface and Volume Properties
  Accessible surface: 461.046  Positive charged surface: 291.525  Negative charged surface: 169.52  Volume: 233.75
  Hydrophobic surface: 340.052  Hydrophilic surface: 120.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.