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NIH-ZINC06498968

 MMsINC code: MMs02537978
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S(C)C1=[NH+]C([O-])=C(C2OC(=O)c3c2cccc3)C(=O)N1
InChI:   InChI=1/C13H10N2O4S/c1-20-13-14-10(16)8(11(17)15-13)9-6-4-2-3-5-7(6)12(18)19-9/h2-5,9H,1H3,(H2,14,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -4.22185  SlogP: -0.4349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180452  Sterimol/B1: 2.02581  Sterimol/B2: 4.19485  Sterimol/B3: 5.1981
  Sterimol/B4: 7.00776  Sterimol/L: 13.3178 
 
 Surface and Volume Properties
  Accessible surface: 468.731  Positive charged surface: 226.208  Negative charged surface: 242.524  Volume: 239.875
  Hydrophobic surface: 257.211  Hydrophilic surface: 211.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  Chiral centers: 1
 
 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.