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ASINEX-ZINC06681648

 MMsINC code: MMs00445118
Type: Neutral
Formula: C9H14N2O3S2
SMILES:   s1cc(S(=O)(=O)NCC)cc1C(=O)NCC
InChI:   InChI=1/C9H14N2O3S2/c1-3-10-9(12)8-5-7(6-15-8)16(13,14)11-4-2/h5-6,11H,3-4H2,1-2H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.02823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.354 g/mol  logS: -1.83008  SlogP: 0.796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740566  Sterimol/B1: 3.06426  Sterimol/B2: 3.53514  Sterimol/B3: 3.81542
  Sterimol/B4: 5.37569  Sterimol/L: 15.5563 
 
 Surface and Volume Properties
  Accessible surface: 469.196  Positive charged surface: 264.138  Negative charged surface: 205.058  Volume: 224.625
  Hydrophobic surface: 291.864  Hydrophilic surface: 177.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.