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IFLAB-ZINC04499747

 MMsINC code: MMs02055719
Type: Neutral
Formula: C17H14N4O4S
SMILES:   S(CC(=O)Nc1cc2OCCOc2cc1)C1=NC(=O)N2C(=N1)C=CC=C2
InChI:   InChI=1/C17H14N4O4S/c22-15(18-11-4-5-12-13(9-11)25-8-7-24-12)10-26-16-19-14-3-1-2-6-21(14)17(23)20-16/h1-6,9H,7-8,10H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.389 g/mol  logS: -5.04718  SlogP: 2.4031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122152  Sterimol/B1: 2.96561  Sterimol/B2: 3.26006  Sterimol/B3: 3.37626
  Sterimol/B4: 5.01049  Sterimol/L: 20.9523 
 
 Surface and Volume Properties
  Accessible surface: 608.086  Positive charged surface: 365.553  Negative charged surface: 242.533  Volume: 315.875
  Hydrophobic surface: 425.434  Hydrophilic surface: 182.652
 
 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.