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ENAMINE-ZINC03443100

 MMsINC code: MMs01445464
Type: Neutral
Formula: C19H19N5O5S2
SMILES:   S(CC(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H19N5O5S2/c20-18(27)23-16(25)11-30-19-22-15-4-2-1-3-14(15)17(26)24(19)10-9-12-5-7-13(8-6-12)31(21,28)29/h1-8H,9-11H2,(H2,21,28,29)(H3,20,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.523 g/mol  logS: -5.69637  SlogP: 0.94807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210019  Sterimol/B1: 2.52421  Sterimol/B2: 2.86607  Sterimol/B3: 3.19385
  Sterimol/B4: 13.3654  Sterimol/L: 17.4732 
 
 Surface and Volume Properties
  Accessible surface: 712.085  Positive charged surface: 398.44  Negative charged surface: 313.645  Volume: 386.625
  Hydrophobic surface: 362.208  Hydrophilic surface: 349.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01445465
ENAMINE-ZINC03443100