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IFLAB-ZINC02451337

MMsINC code: MMs01988537

Type: Neutral
Formula: C13H18N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCC(=O)NN
InChI:   InChI=1/C13H18N4O5S/c14-16-12(18)9-15-13(19)10-1-3-11(4-2-10)23(20,21)17-5-7-22-8-6-17/h1-4H,5-9,14H2,(H,15,19)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.376 g/mol  logS: -1.99454  SlogP: -1.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393843  Sterimol/B1: 2.46401  Sterimol/B2: 3.46537  Sterimol/B3: 3.98249
  Sterimol/B4: 6.62001  Sterimol/L: 18.0897 
 
 Surface and Volume Properties
  Accessible surface: 565.418  Positive charged surface: 372.604  Negative charged surface: 192.814  Volume: 292.5
  Hydrophobic surface: 316.029  Hydrophilic surface: 249.389
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.