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PEAKDALE-ZINC01496046

 MMsINC code: MMs02609780
Type: Neutral
Formula: C19H27N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc2CCN(c2cc1)C(=O)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C19H27N3O5S/c1-21(2)28(25,26)16-5-6-17-14(12-16)9-10-22(17)19(24)8-7-18(23)20-13-15-4-3-11-27-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,20,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.507 g/mol  logS: -2.20984  SlogP: 0.90137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234931  Sterimol/B1: 2.36401  Sterimol/B2: 4.46827  Sterimol/B3: 4.74473
  Sterimol/B4: 4.76717  Sterimol/L: 22.2271 
 
 Surface and Volume Properties
  Accessible surface: 697.956  Positive charged surface: 524.084  Negative charged surface: 173.871  Volume: 378.375
  Hydrophobic surface: 559.482  Hydrophilic surface: 138.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.