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CHEMDIV-ZINC05083730

 MMsINC code: MMs00988546
Type: Neutral
Formula: C15H20N2O5S2
SMILES:   s1c2c(cc1C(=O)NC1CCN(CC1)C(OCC)=O)CS(=O)(=O)C2
InChI:   InChI=1/C15H20N2O5S2/c1-2-22-15(19)17-5-3-11(4-6-17)16-14(18)12-7-10-8-24(20,21)9-13(10)23-12/h7,11H,2-6,8-9H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.466 g/mol  logS: -2.72072  SlogP: 2.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532307  Sterimol/B1: 2.24581  Sterimol/B2: 3.84225  Sterimol/B3: 4.02126
  Sterimol/B4: 6.53607  Sterimol/L: 20.2304 
 
 Surface and Volume Properties
  Accessible surface: 616.994  Positive charged surface: 395.393  Negative charged surface: 221.601  Volume: 318.375
  Hydrophobic surface: 439.96  Hydrophilic surface: 177.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.