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NCID-ZINC01561880

 MMsINC code: MMs02223981
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)CC(CC)CC
InChI:   InChI=1/C13H19NO4S/c1-3-10(4-2)9-19(17,18)14-12-7-5-11(6-8-12)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=35.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.95345  SlogP: 2.5627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108061  Sterimol/B1: 2.92245  Sterimol/B2: 4.30744  Sterimol/B3: 4.73363
  Sterimol/B4: 5.01852  Sterimol/L: 14.7662 
 
 Surface and Volume Properties
  Accessible surface: 505.295  Positive charged surface: 305.383  Negative charged surface: 199.912  Volume: 263.375
  Hydrophobic surface: 292.733  Hydrophilic surface: 212.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02223982
NCID-ZINC01561880