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CHEMDIV-ZINC00212870

 MMsINC code: MMs00841025
Type: Neutral
Formula: C14H11N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1c2nonc2ccc1
InChI:   InChI=1/C14H11N3O5S/c1-21-14(18)9-5-7-10(8-6-9)17-23(19,20)12-4-2-3-11-13(12)16-22-15-11/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=80.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -3.8831  SlogP: 1.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171107  Sterimol/B1: 3.87125  Sterimol/B2: 4.23737  Sterimol/B3: 4.24254
  Sterimol/B4: 5.62807  Sterimol/L: 14.1398 
 
 Surface and Volume Properties
  Accessible surface: 513.402  Positive charged surface: 290.558  Negative charged surface: 222.844  Volume: 271.25
  Hydrophobic surface: 311.133  Hydrophilic surface: 202.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.