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CHEMBLOCK-ZINC01444435

 MMsINC code: MMs00527868
Type: Neutral
Formula: C17H22N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCN(CC2)c2ccccc2OC)cc1C
InChI:   InChI=1/C17H22N2O3S2/c1-13-12-17(14(2)23-13)24(20,21)19-10-8-18(9-11-19)15-6-4-5-7-16(15)22-3/h4-7,12H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.506 g/mol  logS: -3.49994  SlogP: 2.88444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113499  Sterimol/B1: 2.52625  Sterimol/B2: 4.36216  Sterimol/B3: 5.4477
  Sterimol/B4: 6.2762  Sterimol/L: 17.4848 
 
 Surface and Volume Properties
  Accessible surface: 590.513  Positive charged surface: 373.735  Negative charged surface: 216.779  Volume: 333.375
  Hydrophobic surface: 522.504  Hydrophilic surface: 68.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.