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ENAMINE-ZINC06657571

 MMsINC code: MMs01694747
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2nc(n(c2cc1)CC)CN1CCc2c1cccc2
InChI:   InChI=1/C23H28N4O2S/c1-2-27-22-11-10-19(30(28,29)26-13-6-3-7-14-26)16-20(22)24-23(27)17-25-15-12-18-8-4-5-9-21(18)25/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -4.40451  SlogP: 4.32627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662829  Sterimol/B1: 2.46484  Sterimol/B2: 3.4429  Sterimol/B3: 4.49782
  Sterimol/B4: 9.57161  Sterimol/L: 18.1786 
 
 Surface and Volume Properties
  Accessible surface: 673.849  Positive charged surface: 459.71  Negative charged surface: 214.139  Volume: 405.5
  Hydrophobic surface: 572.542  Hydrophilic surface: 101.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.