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ENAMINE-ZINC06589881

 MMsINC code: MMs01680988
Type: Neutral
Formula: C21H26N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1nccnc1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C21H26N4O3S/c26-21(20-16-22-10-11-23-20)24-12-14-25(15-13-24)29(27,28)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-11,16-17H,1-5,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.86638  SlogP: 2.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749055  Sterimol/B1: 2.61852  Sterimol/B2: 4.55935  Sterimol/B3: 5.51722
  Sterimol/B4: 6.00211  Sterimol/L: 19.3949 
 
 Surface and Volume Properties
  Accessible surface: 670.475  Positive charged surface: 492.189  Negative charged surface: 178.286  Volume: 381.875
  Hydrophobic surface: 559.29  Hydrophilic surface: 111.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.