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CHEMDIV-ZINC00217390

 MMsINC code: MMs00842213
Type: Neutral
Formula: C13H13NO3S
SMILES:   s1cccc1CNC(=O)C=1C(=CC(OC=1C)=O)C
InChI:   InChI=1/C13H13NO3S/c1-8-6-11(15)17-9(2)12(8)13(16)14-7-10-4-3-5-18-10/h3-6H,7H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=46.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.63944  SlogP: 2.4078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116643  Sterimol/B1: 2.21648  Sterimol/B2: 3.74459  Sterimol/B3: 3.88768
  Sterimol/B4: 7.37281  Sterimol/L: 14.1359 
 
 Surface and Volume Properties
  Accessible surface: 471.964  Positive charged surface: 229.238  Negative charged surface: 242.725  Volume: 239.125
  Hydrophobic surface: 367.934  Hydrophilic surface: 104.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.