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IBS-ZINC06661902

 MMsINC code: MMs01962284
Type: Neutral
Formula: C15H13N3O3S2
SMILES:   S1c2c(N(CC(=O)Nc3sc(C(=O)C)c(n3)C)C1=O)cccc2
InChI:   InChI=1/C15H13N3O3S2/c1-8-13(9(2)19)23-14(16-8)17-12(20)7-18-10-5-3-4-6-11(10)22-15(18)21/h3-6H,7H2,1-2H3,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.419 g/mol  logS: -4.35785  SlogP: 3.32492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954093  Sterimol/B1: 2.32489  Sterimol/B2: 3.26119  Sterimol/B3: 5.64238
  Sterimol/B4: 6.48699  Sterimol/L: 16.638 
 
 Surface and Volume Properties
  Accessible surface: 559.008  Positive charged surface: 284.126  Negative charged surface: 274.882  Volume: 295.125
  Hydrophobic surface: 375.526  Hydrophilic surface: 183.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.