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IBS-ZINC02324875

 MMsINC code: MMs01832640
Type: Neutral
Formula: C17H14N4O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C17H14N4O4S2/c22-17(23)14(8-10-9-18-12-5-2-1-4-11(10)12)21-27(24,25)15-7-3-6-13-16(15)20-26-19-13/h1-7,9,14,18,21H,8H2,(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -3.84772  SlogP: 2.14677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108079  Sterimol/B1: 2.65778  Sterimol/B2: 2.74314  Sterimol/B3: 4.55468
  Sterimol/B4: 6.53934  Sterimol/L: 15.0431 
 
 Surface and Volume Properties
  Accessible surface: 556.053  Positive charged surface: 307.777  Negative charged surface: 245.48  Volume: 327.75
  Hydrophobic surface: 311.372  Hydrophilic surface: 244.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs01832641
IBS-ZINC02324875