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IFLAB-ZINC04503840

 MMsINC code: MMs02055924
Type: Neutral
Formula: C18H16N4O4S
SMILES:   S(CC(=O)Nc1cc2OCCOc2cc1)C1=NC(=O)N2C(=N1)C=C(C=C2)C
InChI:   InChI=1/C18H16N4O4S/c1-11-4-5-22-15(8-11)20-17(21-18(22)24)27-10-16(23)19-12-2-3-13-14(9-12)26-7-6-25-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=60.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -5.37758  SlogP: 2.7932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120882  Sterimol/B1: 3.00275  Sterimol/B2: 3.02219  Sterimol/B3: 3.36777
  Sterimol/B4: 5.6914  Sterimol/L: 22.0726 
 
 Surface and Volume Properties
  Accessible surface: 628.873  Positive charged surface: 387.257  Negative charged surface: 241.616  Volume: 332.75
  Hydrophobic surface: 446.473  Hydrophilic surface: 182.4
 
 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.