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IFLAB-ZINC04314846

 MMsINC code: MMs02039040
Type: Neutral
Formula: C14H16N4O4S2
SMILES:   s1c(C(OCC)=O)c(nc1NC(=O)CSC1=NC(=O)NC=C1C)C
InChI:   InChI=1/C14H16N4O4S2/c1-4-22-12(20)10-8(3)16-14(24-10)17-9(19)6-23-11-7(2)5-15-13(21)18-11/h5H,4,6H2,1-3H3,(H,15,18,21)(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.438 g/mol  logS: -4.37444  SlogP: 2.32542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737605  Sterimol/B1: 1.969  Sterimol/B2: 2.51059  Sterimol/B3: 2.51293
  Sterimol/B4: 8.87057  Sterimol/L: 18.3888 
 
 Surface and Volume Properties
  Accessible surface: 625.655  Positive charged surface: 380.683  Negative charged surface: 244.972  Volume: 314
  Hydrophobic surface: 372.247  Hydrophilic surface: 253.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.