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PUBCHEM-ZINC02155407

 MMsINC code: MMs02877388
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S\1\C(=C/c2oc(cc2)C)\C(=O)N(C)/C/1=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H14N2O4S/c1-10-3-8-13(23-10)9-14-15(20)19(2)17(24-14)18-12-6-4-11(5-7-12)16(21)22/h3-9H,1-2H3,(H,21,22)/b14-9-,18-17-

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Potential Energy
Epot(MMFF94)=49.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.93766  SlogP: 3.52002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040056  Sterimol/B1: 2.29543  Sterimol/B2: 2.72648  Sterimol/B3: 3.23097
  Sterimol/B4: 10.6391  Sterimol/L: 14.7657 
 
 Surface and Volume Properties
  Accessible surface: 578.794  Positive charged surface: 343.416  Negative charged surface: 235.378  Volume: 305.75
  Hydrophobic surface: 416.802  Hydrophilic surface: 161.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02877389
PUBCHEM-ZINC02155407