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OTAVA-ZINC05016005

 MMsINC code: MMs02587348
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(C1CC(=O)N(C1=O)C1CCCC1)c1ccccc1C(O)=O
InChI:   InChI=1/C16H17NO4S/c18-14-9-13(15(19)17(14)10-5-1-2-6-10)22-12-8-4-3-7-11(12)16(20)21/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.81625  SlogP: 2.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169288  Sterimol/B1: 2.42827  Sterimol/B2: 2.76291  Sterimol/B3: 4.96637
  Sterimol/B4: 7.29211  Sterimol/L: 13.3541 
 
 Surface and Volume Properties
  Accessible surface: 518.077  Positive charged surface: 320.256  Negative charged surface: 197.821  Volume: 283.875
  Hydrophobic surface: 365.552  Hydrophilic surface: 152.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02587349
OTAVA-ZINC05016005