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NIH-ZINC03957794

 MMsINC code: MMs02526211
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1OCC)c1c(noc1C)C
InChI:   InChI=1/C19H25N3O5S/c1-4-26-17-8-6-5-7-16(17)20-19(23)15-9-11-22(12-10-15)28(24,25)18-13(2)21-27-14(18)3/h5-8,15H,4,9-12H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=74.9004 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: 0.112034  Sterimol/B1: 2.1149  Sterimol/B2: 3.99462  Sterimol/B3: 5.09498
  Sterimol/B4: 8.78468  Sterimol/L: 15.3547 
 
 Surface and Volume Properties
  Accessible surface: 644.71  Positive charged surface: 397.781  Negative charged surface: 246.929  Volume: 369.375
  Hydrophobic surface: 514.822  Hydrophilic surface: 129.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.