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ENAMINE-ZINC03356540

 MMsINC code: MMs01393032
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S(C(C(C)C)C(=O)NC(=O)N)c1ccccc1
InChI:   InChI=1/C12H16N2O2S/c1-8(2)10(11(15)14-12(13)16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H3,13,14,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=39.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.64412  SlogP: 1.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135988  Sterimol/B1: 2.48795  Sterimol/B2: 3.31304  Sterimol/B3: 4.96544
  Sterimol/B4: 6.53962  Sterimol/L: 12.3403 
 
 Surface and Volume Properties
  Accessible surface: 465.93  Positive charged surface: 270.738  Negative charged surface: 195.192  Volume: 240.25
  Hydrophobic surface: 277.937  Hydrophilic surface: 187.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.