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IFLAB-ZINC04504040

 MMsINC code: MMs02056018
Type: Neutral
Formula: C18H16N4O4S
SMILES:   S(CC(=O)Nc1cc2OCCOc2cc1)C1=NC(=O)N2C(=N1)C(=CC=C2)C
InChI:   InChI=1/C18H16N4O4S/c1-11-3-2-6-22-16(11)20-17(21-18(22)24)27-10-15(23)19-12-4-5-13-14(9-12)26-8-7-25-13/h2-6,9H,7-8,10H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -5.06413  SlogP: 2.7932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136152  Sterimol/B1: 1.98821  Sterimol/B2: 3.00196  Sterimol/B3: 3.46586
  Sterimol/B4: 7.13219  Sterimol/L: 20.8727 
 
 Surface and Volume Properties
  Accessible surface: 632.471  Positive charged surface: 393.693  Negative charged surface: 238.779  Volume: 333
  Hydrophobic surface: 459.87  Hydrophilic surface: 172.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.