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CHEMBLOCK-ZINC01444436

 MMsINC code: MMs00527869
Type: Neutral
Formula: C16H20N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCN(CC2)c2ccccc2O)cc1C
InChI:   InChI=1/C16H20N2O3S2/c1-12-11-16(13(2)22-12)23(20,21)18-9-7-17(8-10-18)14-5-3-4-6-15(14)19/h3-6,11,19H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -3.08761  SlogP: 2.58144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915911  Sterimol/B1: 2.52619  Sterimol/B2: 3.48843  Sterimol/B3: 5.09507
  Sterimol/B4: 6.22285  Sterimol/L: 17.5536 
 
 Surface and Volume Properties
  Accessible surface: 559.818  Positive charged surface: 325.011  Negative charged surface: 234.807  Volume: 315.75
  Hydrophobic surface: 453.25  Hydrophilic surface: 106.568
 
 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.