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CHEMBLOCK-ZINC00112779

 MMsINC code: MMs00499785
Type: Neutral
Formula: C12H20N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NCCN2CCOCC2)cc1C
InChI:   InChI=1/C12H20N2O3S2/c1-10-9-12(11(2)18-10)19(15,16)13-3-4-14-5-7-17-8-6-14/h9,13H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.435 g/mol  logS: -1.69276  SlogP: 0.97544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114541  Sterimol/B1: 2.11561  Sterimol/B2: 3.29106  Sterimol/B3: 5.0204
  Sterimol/B4: 7.36005  Sterimol/L: 14.2624 
 
 Surface and Volume Properties
  Accessible surface: 527.029  Positive charged surface: 347.672  Negative charged surface: 179.357  Volume: 273.25
  Hydrophobic surface: 438.324  Hydrophilic surface: 88.705
 
 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


MMs00499786
CHEMBLOCK-ZINC00112779