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IFLAB-ZINC00211088

 MMsINC code: MMs01977299
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S=C1Nc2c(ccc(c2)C(O)=O)C(=O)N1CC1OCCC1
InChI:   InChI=1/C14H14N2O4S/c17-12-10-4-3-8(13(18)19)6-11(10)15-14(21)16(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,15,21)(H,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.73129  SlogP: 1.7164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565526  Sterimol/B1: 2.77436  Sterimol/B2: 2.9771  Sterimol/B3: 4.08102
  Sterimol/B4: 6.93864  Sterimol/L: 15.8568 
 
 Surface and Volume Properties
  Accessible surface: 495.247  Positive charged surface: 303.695  Negative charged surface: 191.552  Volume: 266.75
  Hydrophobic surface: 291.324  Hydrophilic surface: 203.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01977300
IFLAB-ZINC00211088