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CHEMDIV-ZINC02552648

 MMsINC code: MMs00883241
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H17NO4S/c18-16(19)15-7-3-4-10-17(15)22(20,21)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10H2,(H,18,19)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=69.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.92631  SlogP: 2.4676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165835  Sterimol/B1: 3.27996  Sterimol/B2: 4.01573  Sterimol/B3: 5.671
  Sterimol/B4: 5.96209  Sterimol/L: 13.2954 
 
 Surface and Volume Properties
  Accessible surface: 495.549  Positive charged surface: 292.332  Negative charged surface: 192.817  Volume: 279.125
  Hydrophobic surface: 383.969  Hydrophilic surface: 111.58
 
 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


MMs00883242
CHEMDIV-ZINC02552648