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AURORAFEINCHEMIE-ZINC01069233

 MMsINC code: MMs00447994
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)N1CCCC1C(=O)N1CCCC1
InChI:   InChI=1/C19H25N3O3S/c1-2-25-18(24)14-7-9-15(10-8-14)20-19(26)22-13-5-6-16(22)17(23)21-11-3-4-12-21/h7-10,16H,2-6,11-13H2,1H3,(H,20,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=116.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.65606  SlogP: 2.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529425  Sterimol/B1: 2.47337  Sterimol/B2: 3.43358  Sterimol/B3: 4.82377
  Sterimol/B4: 7.68777  Sterimol/L: 18.606 
 
 Surface and Volume Properties
  Accessible surface: 658.836  Positive charged surface: 459.952  Negative charged surface: 198.885  Volume: 359.25
  Hydrophobic surface: 527.38  Hydrophilic surface: 131.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.