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PUBCHEM-ZINC06761753

 MMsINC code: MMs03855079
Type: Neutral
Formula: C20H31N3O4S
SMILES:   s1cc(nc1C1CCN(CC1)C(OC(C)(C)C)=O)C(=O)N1CCCC1COC
InChI:   InChI=1/C20H31N3O4S/c1-20(2,3)27-19(25)22-10-7-14(8-11-22)17-21-16(13-28-17)18(24)23-9-5-6-15(23)12-26-4/h13-15H,5-12H2,1-4H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -2.56141  SlogP: 3.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451052  Sterimol/B1: 3.23127  Sterimol/B2: 3.84613  Sterimol/B3: 3.98944
  Sterimol/B4: 6.54457  Sterimol/L: 20.3576 
 
 Surface and Volume Properties
  Accessible surface: 708.779  Positive charged surface: 540.532  Negative charged surface: 168.247  Volume: 395
  Hydrophobic surface: 613.903  Hydrophilic surface: 94.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.