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ENAMINE-ZINC03535154

 MMsINC code: MMs01495821
Type: Neutral
Formula: C19H26N4O5S
SMILES:   s1ccc(C)c1C(OCC(=O)N(CCCC)C=1C(=O)NC(=O)N(CCC)C=1N)=O
InChI:   InChI=1/C19H26N4O5S/c1-4-6-9-22(13(24)11-28-18(26)15-12(3)7-10-29-15)14-16(20)23(8-5-2)19(27)21-17(14)25/h7,10H,4-6,8-9,11,20H2,1-3H3,(H,21,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.506 g/mol  logS: -4.2017  SlogP: 1.93162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864715  Sterimol/B1: 2.37238  Sterimol/B2: 4.00845  Sterimol/B3: 4.73604
  Sterimol/B4: 11.2926  Sterimol/L: 18.6222 
 
 Surface and Volume Properties
  Accessible surface: 706.162  Positive charged surface: 433.311  Negative charged surface: 272.851  Volume: 388.25
  Hydrophobic surface: 470.604  Hydrophilic surface: 235.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.