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NCID-ZINC01582907

 MMsINC code: MMs02239862
Type: Neutral
Formula: C19H17NO4S
SMILES:   S1CN(CC1C(O)=O)C(OCC1c2c(-c3c1cccc3)cccc2)=O
InChI:   InChI=1/C19H17NO4S/c21-18(22)17-9-20(11-25-17)19(23)24-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -4.82871  SlogP: 3.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037627  Sterimol/B1: 2.8921  Sterimol/B2: 3.45432  Sterimol/B3: 3.78984
  Sterimol/B4: 7.892  Sterimol/L: 17.9786 
 
 Surface and Volume Properties
  Accessible surface: 589.479  Positive charged surface: 321.839  Negative charged surface: 257.626  Volume: 322.625
  Hydrophobic surface: 410.486  Hydrophilic surface: 178.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02239863
NCID-ZINC01582907