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CHEMBLOCK-ZINC00088190

 MMsINC code: MMs00495721
Type: Neutral
Formula: C14H11N3O4S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H11N3O4S2/c1-8-2-7-11-12(16-22-15-11)13(8)23(20,21)17-10-5-3-9(4-6-10)14(18)19/h2-7,17H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=80.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -3.68634  SlogP: 2.49872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154168  Sterimol/B1: 2.46025  Sterimol/B2: 2.89329  Sterimol/B3: 5.68068
  Sterimol/B4: 7.01679  Sterimol/L: 12.7399 
 
 Surface and Volume Properties
  Accessible surface: 506.039  Positive charged surface: 271.313  Negative charged surface: 234.726  Volume: 275.375
  Hydrophobic surface: 240.557  Hydrophilic surface: 265.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00495722
CHEMBLOCK-ZINC00088190