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CHEMBLOCK-ZINC00086072

 MMsINC code: MMs00495369
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-/m1/s1

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Potential Energy
Epot(MMFF94)=51.8654 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: 0.134334  Sterimol/B1: 4.17715  Sterimol/B2: 4.35974  Sterimol/B3: 4.73006
  Sterimol/B4: 5.09473  Sterimol/L: 14.5599 
 
 Surface and Volume Properties
  Accessible surface: 513.706  Positive charged surface: 272.865  Negative charged surface: 240.841  Volume: 277.25
  Hydrophobic surface: 286.74  Hydrophilic surface: 226.966
 
 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


MMs00495370
CHEMBLOCK-ZINC00086072