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ENAMINE-ZINC02653433

 MMsINC code: MMs01276992
Type: Neutral
Formula: C14H17N3O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC(=O)NC(=O)N)=O
InChI:   InChI=1/C14H17N3O7S/c15-14(20)16-12(18)9-24-13(19)10-1-3-11(4-2-10)25(21,22)17-5-7-23-8-6-17/h1-4H,5-9H2,(H3,15,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.37 g/mol  logS: -2.47874  SlogP: -0.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335594  Sterimol/B1: 2.45404  Sterimol/B2: 3.56778  Sterimol/B3: 4.03198
  Sterimol/B4: 6.7961  Sterimol/L: 19.1933 
 
 Surface and Volume Properties
  Accessible surface: 593.097  Positive charged surface: 385.978  Negative charged surface: 207.12  Volume: 309.625
  Hydrophobic surface: 324.384  Hydrophilic surface: 268.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.