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CHEMDIV-ZINC07007071

 MMsINC code: MMs01071830
Type: Ionized
Formula: C13H22N3O5S+
SMILES:   S(=O)(=O)(NCC[NH+]1CCOCC1)c1cc(n(c1)C)C(OC)=O
InChI:   InChI=1/C13H21N3O5S/c1-15-10-11(9-12(15)13(17)20-2)22(18,19)14-3-4-16-5-7-21-8-6-16/h9-10,14H,3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.401 g/mol  logS: -0.25972  SlogP: -1.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625318  Sterimol/B1: 2.21462  Sterimol/B2: 4.41976  Sterimol/B3: 5.21312
  Sterimol/B4: 5.89049  Sterimol/L: 17.1284 
 
 Surface and Volume Properties
  Accessible surface: 576.979  Positive charged surface: 445.388  Negative charged surface: 131.591  Volume: 301.375
  Hydrophobic surface: 400.429  Hydrophilic surface: 176.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01071829
CHEMDIV-ZINC07007071