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ENAMINE-ZINC06647934

 MMsINC code: MMs01689703
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(NCCC)c1cc(ccc1)C(=O)NC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C21H24N4O3S/c1-3-11-23-29(27,28)20-6-4-5-18(14-20)21(26)24-16(2)17-7-9-19(10-8-17)25-13-12-22-15-25/h4-10,12-16,23H,3,11H2,1-2H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.31517  SlogP: 3.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100219  Sterimol/B1: 2.28008  Sterimol/B2: 4.20089  Sterimol/B3: 5.48044
  Sterimol/B4: 8.16493  Sterimol/L: 19.4118 
 
 Surface and Volume Properties
  Accessible surface: 697.359  Positive charged surface: 411.051  Negative charged surface: 286.308  Volume: 386.875
  Hydrophobic surface: 499.222  Hydrophilic surface: 198.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.