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PUBCHEM-ZINC00961624

 MMsINC code: MMs02744890
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc(cc1)CC)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C21H27N3O3S/c1-3-15-9-11-16(12-10-15)22-21(26)24(17-7-5-4-6-8-17)13-19-23-18(14-28-19)20(25)27-2/h9-12,14,17H,3-8,13H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.78648  SlogP: 5.12527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755799  Sterimol/B1: 3.80509  Sterimol/B2: 4.2252  Sterimol/B3: 5.46995
  Sterimol/B4: 7.14341  Sterimol/L: 19.2563 
 
 Surface and Volume Properties
  Accessible surface: 687.77  Positive charged surface: 474.001  Negative charged surface: 213.769  Volume: 387.75
  Hydrophobic surface: 588.699  Hydrophilic surface: 99.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.