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CHEMDIV-ZINC05014984

 MMsINC code: MMs00979247
Type: Neutral
Formula: C17H20N4O5S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1OC)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C17H20N4O5S/c1-4-26-16(23)11-8-19-17(21-15(11)18)27-9-14(22)20-12-6-5-10(24-2)7-13(12)25-3/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.436 g/mol  logS: -4.74915  SlogP: 1.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115199  Sterimol/B1: 2.43583  Sterimol/B2: 3.44077  Sterimol/B3: 3.64037
  Sterimol/B4: 7.95272  Sterimol/L: 21.7853 
 
 Surface and Volume Properties
  Accessible surface: 680.589  Positive charged surface: 508.561  Negative charged surface: 172.028  Volume: 349.625
  Hydrophobic surface: 441.877  Hydrophilic surface: 238.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.