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CHEMDIV-ZINC06771068

 MMsINC code: MMs01019178
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1OCC)c1c(noc1C)C
InChI:   InChI=1/C19H25N3O5S/c1-4-26-17-10-6-5-9-16(17)20-19(23)15-8-7-11-22(12-15)28(24,25)18-13(2)21-27-14(18)3/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,20,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.25445  SlogP: 2.72954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725837  Sterimol/B1: 2.25164  Sterimol/B2: 2.58926  Sterimol/B3: 5.22539
  Sterimol/B4: 7.68404  Sterimol/L: 17.8743 
 
 Surface and Volume Properties
  Accessible surface: 673.5  Positive charged surface: 409.788  Negative charged surface: 263.712  Volume: 367.625
  Hydrophobic surface: 544.054  Hydrophilic surface: 129.446
 
 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.