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ENAMINE-ZINC05688901

 MMsINC code: MMs01633350
Type: Neutral
Formula: C19H27N5O2S
SMILES:   S=C(N(CCCC)C=1C(=O)NC(=O)N(CCC)C=1N)Nc1cc(ccc1)C
InChI:   InChI=1/C19H27N5O2S/c1-4-6-11-23(19(27)21-14-9-7-8-13(3)12-14)15-16(20)24(10-5-2)18(26)22-17(15)25/h7-9,12H,4-6,10-11,20H2,1-3H3,(H,21,27)(H,22,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.524 g/mol  logS: -5.65107  SlogP: 2.88352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976183  Sterimol/B1: 2.33777  Sterimol/B2: 3.27435  Sterimol/B3: 5.08443
  Sterimol/B4: 11.2626  Sterimol/L: 17.4555 
 
 Surface and Volume Properties
  Accessible surface: 673.447  Positive charged surface: 430.972  Negative charged surface: 242.475  Volume: 374
  Hydrophobic surface: 453.71  Hydrophilic surface: 219.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.