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ENAMINE-ZINC04828327

 MMsINC code: MMs01554078
Type: Neutral
Formula: C11H13N3O4S
SMILES:   S(CC(=O)NCCOC)c1oc(nn1)-c1occc1
InChI:   InChI=1/C11H13N3O4S/c1-16-6-4-12-9(15)7-19-11-14-13-10(18-11)8-3-2-5-17-8/h2-3,5H,4,6-7H2,1H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -4.85771  SlogP: 1.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105505  Sterimol/B1: 2.21589  Sterimol/B2: 2.29135  Sterimol/B3: 3.28173
  Sterimol/B4: 5.9586  Sterimol/L: 19.0813 
 
 Surface and Volume Properties
  Accessible surface: 536.872  Positive charged surface: 331.728  Negative charged surface: 205.144  Volume: 246.5
  Hydrophobic surface: 356.229  Hydrophilic surface: 180.643
 
 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.