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ASINEX-ZINC00371441

 MMsINC code: MMs00125540
Type: Ionized
Formula: C11H15N2O4S2-
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C11H15N2O4S2/c12-18(14,15)10-5-7-11(8-6-10)19(16,17)13-9-3-1-2-4-9/h5-9,13H,1-4H2,(H-,12,14,15)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.37146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.383 g/mol  logS: -2.42978  SlogP: 0.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122059  Sterimol/B1: 2.89761  Sterimol/B2: 3.79225  Sterimol/B3: 4.86317
  Sterimol/B4: 5.16355  Sterimol/L: 14.9239 
 
 Surface and Volume Properties
  Accessible surface: 490.16  Positive charged surface: 244.512  Negative charged surface: 245.649  Volume: 252.125
  Hydrophobic surface: 312.868  Hydrophilic surface: 177.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00125539
ASINEX-ZINC00371441