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PUBCHEM-ZINC05523320

 MMsINC code: MMs03296725
Type: Neutral
Formula: C21H30N4O3S
SMILES:   S(=O)(=O)(N1CCN(C2CCC=CC2)C1=N)c1ccc(cc1)CCNC(=O)CCC
InChI:   InChI=1/C21H30N4O3S/c1-2-6-20(26)23-14-13-17-9-11-19(12-10-17)29(27,28)25-16-15-24(21(25)22)18-7-4-3-5-8-18/h3-4,9-12,18,22H,2,5-8,13-16H2,1H3,(H,23,26)/b22-21+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -3.34112  SlogP: 2.49514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354022  Sterimol/B1: 3.7981  Sterimol/B2: 4.19794  Sterimol/B3: 4.48268
  Sterimol/B4: 6.70112  Sterimol/L: 22.6237 
 
 Surface and Volume Properties
  Accessible surface: 723.032  Positive charged surface: 493.484  Negative charged surface: 229.548  Volume: 402.625
  Hydrophobic surface: 536.635  Hydrophilic surface: 186.397
 
 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.