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ENAMINE-ZINC03547907

 MMsINC code: MMs01501781
Type: Neutral
Formula: C20H21N5O3S
SMILES:   S(CC(=O)Nc1ccc(Oc2ccc(OCC)cc2)cc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C20H21N5O3S/c1-2-27-14-7-9-16(10-8-14)28-15-5-3-13(4-6-15)23-19(26)12-29-20-24-17(21)11-18(22)25-20/h3-11H,2,12H2,1H3,(H,23,26)(H4,21,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -6.13189  SlogP: 3.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03587  Sterimol/B1: 2.44137  Sterimol/B2: 3.75282  Sterimol/B3: 4.70822
  Sterimol/B4: 6.83383  Sterimol/L: 24.367 
 
 Surface and Volume Properties
  Accessible surface: 727.722  Positive charged surface: 467.267  Negative charged surface: 260.455  Volume: 375.25
  Hydrophobic surface: 433.392  Hydrophilic surface: 294.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.