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IFLAB-ZINC00214860

 MMsINC code: MMs01977537
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S=C1NC(C2=C(N1)CCCC2=O)c1cc(O)ccc1
InChI:   InChI=1/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.40252  SlogP: 2.0136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186447  Sterimol/B1: 2.46075  Sterimol/B2: 5.28881  Sterimol/B3: 5.33983
  Sterimol/B4: 6.16577  Sterimol/L: 11.756 
 
 Surface and Volume Properties
  Accessible surface: 469.54  Positive charged surface: 270.062  Negative charged surface: 199.479  Volume: 247.75
  Hydrophobic surface: 278.823  Hydrophilic surface: 190.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.