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IBS-ZINC02195949

 MMsINC code: MMs01798811
Type: Neutral
Formula: C19H13N3O3S2
SMILES:   S1\C(=C\c2[nH]c3c(n2)cccc3)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S
InChI:   InChI=1/C19H13N3O3S2/c23-17-14(10-15-20-12-8-4-5-9-13(12)21-15)27-19(26)22(17)16(18(24)25)11-6-2-1-3-7-11/h1-10,16H,(H,20,21)(H,24,25)/b14-10-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -6.25321  SlogP: 3.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865669  Sterimol/B1: 2.4188  Sterimol/B2: 3.44028  Sterimol/B3: 5.05643
  Sterimol/B4: 8.04775  Sterimol/L: 16.9363 
 
 Surface and Volume Properties
  Accessible surface: 614.695  Positive charged surface: 291.48  Negative charged surface: 323.215  Volume: 336.125
  Hydrophobic surface: 390.137  Hydrophilic surface: 224.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01798812
IBS-ZINC02195949