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IBS-ZINC02667123

 MMsINC code: MMs01869812
Type: Ionized
Formula: C19H16NO5S-
SMILES:   s1c2c(nc1CC(=O)c1cc(CC)c(OCC(=O)[O-])cc1O)cccc2
InChI:   InChI=1/C19H17NO5S/c1-2-11-7-12(14(21)8-16(11)25-10-19(23)24)15(22)9-18-20-13-5-3-4-6-17(13)26-18/h3-8,21H,2,9-10H2,1H3,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=68.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.6565  SlogP: 2.11834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397591  Sterimol/B1: 2.45265  Sterimol/B2: 3.2142  Sterimol/B3: 4.69978
  Sterimol/B4: 7.4005  Sterimol/L: 19.7064 
 
 Surface and Volume Properties
  Accessible surface: 617.409  Positive charged surface: 329.36  Negative charged surface: 288.048  Volume: 330.25
  Hydrophobic surface: 421.256  Hydrophilic surface: 196.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01869811
IBS-ZINC02667123