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CHEMBLOCK-ZINC00032625

 MMsINC code: MMs00485787
Type: Neutral
Formula: C14H11N3O4S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H11N3O4S2/c1-8-5-6-11-12(16-22-15-11)13(8)23(20,21)17-10-4-2-3-9(7-10)14(18)19/h2-7,17H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=68.5846 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: 0.335721  Sterimol/B1: 2.14678  Sterimol/B2: 4.16311  Sterimol/B3: 5.05716
  Sterimol/B4: 8.17839  Sterimol/L: 11.7605 
 
 Surface and Volume Properties
  Accessible surface: 503.053  Positive charged surface: 278.916  Negative charged surface: 224.137  Volume: 279.5
  Hydrophobic surface: 239.996  Hydrophilic surface: 263.057
 
 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


MMs00485788
CHEMBLOCK-ZINC00032625