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PUBCHEM-ZINC06386698

 MMsINC code: MMs03700374
Type: Neutral
Formula: C23H38N2O3S
SMILES:   S=C(Nc1ccc(cc1C)CCCC)NC(C(OC(C)(C)C)=O)COC(C)(C)C
InChI:   InChI=1/C23H38N2O3S/c1-9-10-11-17-12-13-18(16(2)14-17)24-21(29)25-19(15-27-22(3,4)5)20(26)28-23(6,7)8/h12-14,19H,9-11,15H2,1-8H3,(H2,24,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.634 g/mol  logS: -7.33895  SlogP: 5.14939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080022  Sterimol/B1: 2.3665  Sterimol/B2: 5.0119  Sterimol/B3: 7.11145
  Sterimol/B4: 7.42875  Sterimol/L: 20.1619 
 
 Surface and Volume Properties
  Accessible surface: 770.002  Positive charged surface: 516.508  Negative charged surface: 253.493  Volume: 443.875
  Hydrophobic surface: 562.344  Hydrophilic surface: 207.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.