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NANOSIN-ZINC01516502

MMsINC code: MMs02198783

Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1cc(nc1C)-c1cnc(nc1-c1cc(CC)c(OC)cc1OC(=O)C)N
InChI:   InChI=1/C19H20N4O3S/c1-5-12-6-13(17(26-11(3)24)7-16(12)25-4)18-14(8-21-19(20)23-18)15-9-27-10(2)22-15/h6-9H,5H2,1-4H3,(H2,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.34223  SlogP: 3.65399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343038  Sterimol/B1: 2.14605  Sterimol/B2: 5.29589  Sterimol/B3: 6.12637
  Sterimol/B4: 7.06926  Sterimol/L: 13.1474 
 
 Surface and Volume Properties
  Accessible surface: 605.208  Positive charged surface: 400.878  Negative charged surface: 201.906  Volume: 353.5
  Hydrophobic surface: 454.49  Hydrophilic surface: 150.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.