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IFLAB-ZINC04338621

 MMsINC code: MMs02043489
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H27N3O5S/c1-13(2)11-19-17(22)18(23)20-12-16-21(9-4-10-26-16)27(24,25)15-7-5-14(3)6-8-15/h5-8,13,16H,4,9-12H2,1-3H3,(H,19,22)(H,20,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=98.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.22223  SlogP: 0.62052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825396  Sterimol/B1: 2.49276  Sterimol/B2: 3.62462  Sterimol/B3: 4.15469
  Sterimol/B4: 10.5165  Sterimol/L: 18.2429 
 
 Surface and Volume Properties
  Accessible surface: 668.278  Positive charged surface: 448.923  Negative charged surface: 219.355  Volume: 365.75
  Hydrophobic surface: 512.085  Hydrophilic surface: 156.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.