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ENAMINE-ZINC02619379

 MMsINC code: MMs01254343
Type: Neutral
Formula: C20H26N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(NC(=O)C(NC(=O)N)C(C)C)cc1
InChI:   InChI=1/C20H26N4O5S/c1-4-29-16-9-5-15(6-10-16)24-30(27,28)17-11-7-14(8-12-17)22-19(25)18(13(2)3)23-20(21)26/h5-13,18,24H,4H2,1-3H3,(H,22,25)(H3,21,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.517 g/mol  logS: -4.47693  SlogP: 2.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688853  Sterimol/B1: 2.15029  Sterimol/B2: 3.84263  Sterimol/B3: 4.69247
  Sterimol/B4: 10.9576  Sterimol/L: 17.0691 
 
 Surface and Volume Properties
  Accessible surface: 711.052  Positive charged surface: 442.669  Negative charged surface: 268.383  Volume: 396
  Hydrophobic surface: 426.396  Hydrophilic surface: 284.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.