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ENAMINE-ZINC03310643

 MMsINC code: MMs01363664
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(CC(=O)c1cc(C)c(cc1C)C)c1nnc(n1N)COc1ccc(OC)cc1
InChI:   InChI=1/C21H24N4O3S/c1-13-9-15(3)18(10-14(13)2)19(26)12-29-21-24-23-20(25(21)22)11-28-17-7-5-16(27-4)6-8-17/h5-10H,11-12,22H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -6.80794  SlogP: 3.74616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022245  Sterimol/B1: 3.1907  Sterimol/B2: 3.32189  Sterimol/B3: 4.1711
  Sterimol/B4: 6.36612  Sterimol/L: 24.0643 
 
 Surface and Volume Properties
  Accessible surface: 721.174  Positive charged surface: 447.712  Negative charged surface: 273.462  Volume: 391.625
  Hydrophobic surface: 540.773  Hydrophilic surface: 180.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.