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PUBCHEM-ZINC02606824

 MMsINC code: MMs02906064
Type: Neutral
Formula: C23H26N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(OC(CC)C)=O)C)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C23H26N2O3S/c1-4-14(2)28-23(27)15(3)25-13-24-21-20(22(25)26)19(12-29-21)18-10-9-16-7-5-6-8-17(16)11-18/h9-15H,4-8H2,1-3H3/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -7.84094  SlogP: 5.13964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573795  Sterimol/B1: 2.51085  Sterimol/B2: 3.04924  Sterimol/B3: 5.18628
  Sterimol/B4: 10.0078  Sterimol/L: 18.5291 
 
 Surface and Volume Properties
  Accessible surface: 692.123  Positive charged surface: 437.484  Negative charged surface: 254.639  Volume: 395
  Hydrophobic surface: 568.195  Hydrophilic surface: 123.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.