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CHEMBLOCK-ZINC00086070

 MMsINC code: MMs00495367
Type: Neutral
Formula: C14H11N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -3.49635  SlogP: 1.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945507  Sterimol/B1: 3.24663  Sterimol/B2: 4.50908  Sterimol/B3: 4.75284
  Sterimol/B4: 5.23444  Sterimol/L: 14.5962 
 
 Surface and Volume Properties
  Accessible surface: 502.075  Positive charged surface: 254.109  Negative charged surface: 247.966  Volume: 277.375
  Hydrophobic surface: 288.64  Hydrophilic surface: 213.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00495368
CHEMBLOCK-ZINC00086070