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CHEMBRIDGE-ZINC04743035

 MMsINC code: MMs00782320
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)NC1=N
InChI:   InChI=1/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6+

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Potential Energy
Epot(MMFF94)=44.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -3.67315  SlogP: 1.61187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267206  Sterimol/B1: 2.16415  Sterimol/B2: 3.02269  Sterimol/B3: 3.33052
  Sterimol/B4: 4.64152  Sterimol/L: 16.4194 
 
 Surface and Volume Properties
  Accessible surface: 467.241  Positive charged surface: 277.791  Negative charged surface: 189.45  Volume: 227.625
  Hydrophobic surface: 254.312  Hydrophilic surface: 212.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.