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IBS-ZINC00502222

 MMsINC code: MMs01741766
Type: Neutral
Formula: C14H14N2O4S
SMILES:   s1cccc1\C=C\1/C(=O)N(CC2OCCC2)C(=O)NC/1=O
InChI:   InChI=1/C14H14N2O4S/c17-12-11(7-10-4-2-6-21-10)13(18)16(14(19)15-12)8-9-3-1-5-20-9/h2,4,6-7,9H,1,3,5,8H2,(H,15,17,19)/b11-7-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.2068  SlogP: 1.3889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124573  Sterimol/B1: 2.37533  Sterimol/B2: 3.77019  Sterimol/B3: 3.82131
  Sterimol/B4: 8.26636  Sterimol/L: 12.42 
 
 Surface and Volume Properties
  Accessible surface: 506.875  Positive charged surface: 315.956  Negative charged surface: 190.919  Volume: 264.375
  Hydrophobic surface: 382.253  Hydrophilic surface: 124.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.