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CHEMDIV-ZINC03028893

 MMsINC code: MMs00904856
Type: Neutral
Formula: C16H20N2O4S2
SMILES:   s1c2c(cc(S(=O)(=O)N3CCCCC3)cc2)c(N)c1C(OCC)=O
InChI:   InChI=1/C16H20N2O4S2/c1-2-22-16(19)15-14(17)12-10-11(6-7-13(12)23-15)24(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.478 g/mol  logS: -4.13576  SlogP: 2.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048821  Sterimol/B1: 2.7577  Sterimol/B2: 4.6338  Sterimol/B3: 4.75732
  Sterimol/B4: 5.23305  Sterimol/L: 18.7979 
 
 Surface and Volume Properties
  Accessible surface: 601.877  Positive charged surface: 377.198  Negative charged surface: 218.429  Volume: 320
  Hydrophobic surface: 446.376  Hydrophilic surface: 155.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.