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PUBCHEM-ZINC00238089

 MMsINC code: MMs02643820
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S=C1NC(C(C(OC)=O)=C(N1C)C)c1ccc(O)cc1
InChI:   InChI=1/C14H16N2O3S/c1-8-11(13(18)19-3)12(15-14(20)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.5032  SlogP: 1.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163492  Sterimol/B1: 2.4235  Sterimol/B2: 4.18672  Sterimol/B3: 4.64696
  Sterimol/B4: 6.88276  Sterimol/L: 12.6738 
 
 Surface and Volume Properties
  Accessible surface: 492.994  Positive charged surface: 324.315  Negative charged surface: 168.679  Volume: 266.125
  Hydrophobic surface: 333.877  Hydrophilic surface: 159.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.