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IBS-ZINC06660251

 MMsINC code: MMs01960597
Type: Neutral
Formula: C15H11N3O3S2
SMILES:   S1\C(=C/c2nc3c(nc2)cccc3)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C15H11N3O3S2/c19-13(20)5-6-18-14(21)12(23-15(18)22)7-9-8-16-10-3-1-2-4-11(10)17-9/h1-4,7-8H,5-6H2,(H,19,20)/b12-7-

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Potential Energy
Epot(MMFF94)=60.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.403 g/mol  logS: -3.56783  SlogP: 2.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221907  Sterimol/B1: 3.03231  Sterimol/B2: 3.33457  Sterimol/B3: 4.34561
  Sterimol/B4: 5.79905  Sterimol/L: 18.0089 
 
 Surface and Volume Properties
  Accessible surface: 545.141  Positive charged surface: 276.358  Negative charged surface: 268.783  Volume: 291.125
  Hydrophobic surface: 283.298  Hydrophilic surface: 261.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01960598
IBS-ZINC06660251