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CHEMDIV-ZINC02929268

 MMsINC code: MMs00893351
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1c2ncccc2ccc1
InChI:   InChI=1/C14H14N2O4S/c17-14(18)11-6-3-9-16(11)21(19,20)12-7-1-4-10-5-2-8-15-13(10)12/h1-2,4-5,7-8,11H,3,6,9H2,(H,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -2.4352  SlogP: 1.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128374  Sterimol/B1: 2.48647  Sterimol/B2: 3.21103  Sterimol/B3: 4.95205
  Sterimol/B4: 7.2515  Sterimol/L: 12.9166 
 
 Surface and Volume Properties
  Accessible surface: 479.302  Positive charged surface: 284.824  Negative charged surface: 188.943  Volume: 261.375
  Hydrophobic surface: 347.569  Hydrophilic surface: 131.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00893352
CHEMDIV-ZINC02929268