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PUBCHEM-ZINC06891798

 MMsINC code: MMs03892672
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-/m1/s1

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Potential Energy
Epot(MMFF94)=40.752 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: 0.0475667  Sterimol/B1: 2.30038  Sterimol/B2: 3.52493  Sterimol/B3: 4.46742
  Sterimol/B4: 9.60066  Sterimol/L: 19.998 
 
 Surface and Volume Properties
  Accessible surface: 757.821  Positive charged surface: 531.33  Negative charged surface: 226.492  Volume: 406.875
  Hydrophobic surface: 572.943  Hydrophilic surface: 184.878
 
 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.