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ENAMINE-ZINC04057766

 MMsINC code: MMs01530900
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(CCC1NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O)C
InChI:   InChI=1/C19H26N4O3S/c1-27-12-9-16-18(25)23(19(26)21-16)13-17(24)20-14-5-7-15(8-6-14)22-10-3-2-4-11-22/h5-8,16H,2-4,9-13H2,1H3,(H,20,24)(H,21,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -3.90613  SlogP: 2.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417339  Sterimol/B1: 2.53686  Sterimol/B2: 3.46448  Sterimol/B3: 4.52264
  Sterimol/B4: 8.82235  Sterimol/L: 19.901 
 
 Surface and Volume Properties
  Accessible surface: 682.358  Positive charged surface: 457.056  Negative charged surface: 225.301  Volume: 368.375
  Hydrophobic surface: 487.302  Hydrophilic surface: 195.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.