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PUBCHEM-ZINC06891805

 MMsINC code: MMs03892678
Type: Neutral
Formula: C20H31N3O5S
SMILES:   s1cc(nc1C1CCN(CC1)C(OC(C)(C)C)=O)C(=O)NC(CC(OCC)=O)C
InChI:   InChI=1/C20H31N3O5S/c1-6-27-16(24)11-13(2)21-17(25)15-12-29-18(22-15)14-7-9-23(10-8-14)19(26)28-20(3,4)5/h12-14H,6-11H2,1-5H3,(H,21,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.55 g/mol  logS: -2.91689  SlogP: 3.3291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496533  Sterimol/B1: 2.32045  Sterimol/B2: 3.82645  Sterimol/B3: 4.53171
  Sterimol/B4: 9.73574  Sterimol/L: 19.0865 
 
 Surface and Volume Properties
  Accessible surface: 756.811  Positive charged surface: 530.012  Negative charged surface: 226.799  Volume: 406.625
  Hydrophobic surface: 573.658  Hydrophilic surface: 183.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.