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ENAMINE-ZINC02644800

 MMsINC code: MMs01271352
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(Nc1ncnc2c1oc1c2cccc1)c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C21H21N3O3S/c1-13-9-10-14(21(2,3)4)11-17(13)28(25,26)24-20-19-18(22-12-23-20)15-7-5-6-8-16(15)27-19/h5-12H,1-4H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -7.7017  SlogP: 4.78272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863764  Sterimol/B1: 2.26719  Sterimol/B2: 3.25651  Sterimol/B3: 5.47531
  Sterimol/B4: 7.9991  Sterimol/L: 17.118 
 
 Surface and Volume Properties
  Accessible surface: 613.425  Positive charged surface: 355.008  Negative charged surface: 253.288  Volume: 363.5
  Hydrophobic surface: 432.337  Hydrophilic surface: 181.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.