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ASINEX-ZINC02219340

 MMsINC code: MMs00265627
Type: Neutral
Formula: C17H20N2O6S2
SMILES:   S(=O)(=O)(NCCO)c1cc2Cc3cc(S(=O)(=O)NCCO)ccc3-c2cc1
InChI:   InChI=1/C17H20N2O6S2/c20-7-5-18-26(22,23)14-1-3-16-12(10-14)9-13-11-15(2-4-17(13)16)27(24,25)19-6-8-21/h1-4,10-11,18-21H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.487 g/mol  logS: -3.55302  SlogP: -0.20103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770144  Sterimol/B1: 2.77604  Sterimol/B2: 3.3786  Sterimol/B3: 5.24022
  Sterimol/B4: 5.65812  Sterimol/L: 18.6559 
 
 Surface and Volume Properties
  Accessible surface: 646.505  Positive charged surface: 390.892  Negative charged surface: 243.812  Volume: 348.375
  Hydrophobic surface: 384.581  Hydrophilic surface: 261.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.