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ASINEX-ZINC06681583

 MMsINC code: MMs00445046
Type: Neutral
Formula: C12H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(OC(C2)C)C)cc1C(=O)NC
InChI:   InChI=1/C12H18N2O4S2/c1-8-5-14(6-9(2)18-8)20(16,17)10-4-11(19-7-10)12(15)13-3/h4,7-9H,5-6H2,1-3H3,(H,13,15)/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.418 g/mol  logS: -2.19714  SlogP: 0.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163384  Sterimol/B1: 2.47138  Sterimol/B2: 3.60226  Sterimol/B3: 6.19802
  Sterimol/B4: 6.97253  Sterimol/L: 14.557 
 
 Surface and Volume Properties
  Accessible surface: 527.672  Positive charged surface: 329.706  Negative charged surface: 197.966  Volume: 273
  Hydrophobic surface: 363.109  Hydrophilic surface: 164.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.