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IBS-ZINC04784922

 MMsINC code: MMs01892874
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S=C(Nc1ccccc1)NC(C(C)C)C(O)=O
InChI:   InChI=1/C12H16N2O2S/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=125.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.37142  SlogP: 2.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100235  Sterimol/B1: 2.6837  Sterimol/B2: 3.58883  Sterimol/B3: 3.91325
  Sterimol/B4: 5.71082  Sterimol/L: 14.0255 
 
 Surface and Volume Properties
  Accessible surface: 457.202  Positive charged surface: 275.792  Negative charged surface: 181.41  Volume: 236.75
  Hydrophobic surface: 273.593  Hydrophilic surface: 183.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs01892875
IBS-ZINC04784922