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IFLAB-ZINC04139513

 MMsINC code: MMs02021798
Type: Neutral
Formula: C12H20N2O3S2
SMILES:   s1cccc1C(N1CCOCC1)C(NS(=O)(=O)C)C
InChI:   InChI=1/C12H20N2O3S2/c1-10(13-19(2,15)16)12(11-4-3-9-18-11)14-5-7-17-8-6-14/h3-4,9-10,12-13H,5-8H2,1-2H3/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.435 g/mol  logS: -1.49015  SlogP: 1.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257329  Sterimol/B1: 2.76478  Sterimol/B2: 2.8595  Sterimol/B3: 4.88798
  Sterimol/B4: 8.1459  Sterimol/L: 12.1486 
 
 Surface and Volume Properties
  Accessible surface: 486.024  Positive charged surface: 299.092  Negative charged surface: 186.932  Volume: 268.5
  Hydrophobic surface: 381.691  Hydrophilic surface: 104.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021799
IFLAB-ZINC04139513