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ENAMINE-ZINC03450618

 MMsINC code: MMs01450219
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S(CCC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O5S/c1-11-4-6-12(7-5-11)27-9-8-14(23)26-10-13(22)15-16(19)20(2)18(25)21(3)17(15)24/h4-7H,8-10,19H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -4.16788  SlogP: 1.28362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.005927  Sterimol/B1: 2.5242  Sterimol/B2: 2.63017  Sterimol/B3: 3.62451
  Sterimol/B4: 5.89978  Sterimol/L: 21.6932 
 
 Surface and Volume Properties
  Accessible surface: 667.612  Positive charged surface: 444.461  Negative charged surface: 223.151  Volume: 349.75
  Hydrophobic surface: 457.039  Hydrophilic surface: 210.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.