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IBS-ZINC04772813

 MMsINC code: MMs01892523
Type: Ionized
Formula: C12H23N2O6S2+
SMILES:   S1(=O)(=O)CC(N2CC[NH+](CC2)C2CS(=O)(=O)CC2O)C(O)C1
InChI:   InChI=1/C12H22N2O6S2/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16/h9-12,15-16H,1-8H2/p+1/t9-,10-,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.456 g/mol  logS: 0.37429  SlogP: -4.4973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608221  Sterimol/B1: 2.42966  Sterimol/B2: 2.95093  Sterimol/B3: 3.68062
  Sterimol/B4: 5.62004  Sterimol/L: 15.7421 
 
 Surface and Volume Properties
  Accessible surface: 526.08  Positive charged surface: 329.041  Negative charged surface: 197.039  Volume: 288.375
  Hydrophobic surface: 288.487  Hydrophilic surface: 237.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs01892522
IBS-ZINC04772813