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ENAMINE-ZINC03523637

 MMsINC code: MMs01490424
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S(CC(=O)NC(=O)NC(C)C)c1ccccc1
InChI:   InChI=1/C12H16N2O2S/c1-9(2)13-12(16)14-11(15)8-17-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=27.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.4618  SlogP: 2.0129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219079  Sterimol/B1: 2.23039  Sterimol/B2: 3.11748  Sterimol/B3: 4.2316
  Sterimol/B4: 4.70022  Sterimol/L: 17.1744 
 
 Surface and Volume Properties
  Accessible surface: 503.547  Positive charged surface: 300.726  Negative charged surface: 202.821  Volume: 241.125
  Hydrophobic surface: 328.871  Hydrophilic surface: 174.676
 
 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.