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PUBCHEM-ZINC04489523

 MMsINC code: MMs03125759
Type: Neutral
Formula: C11H17NO3S2
SMILES:   s1cc(cc1)C(N1CCS(=O)(=O)CC1)CCO
InChI:   InChI=1/C11H17NO3S2/c13-5-1-11(10-2-6-16-9-10)12-3-7-17(14,15)8-4-12/h2,6,9,11,13H,1,3-5,7-8H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.393 g/mol  logS: -1.16932  SlogP: 0.9975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336295  Sterimol/B1: 3.03366  Sterimol/B2: 3.28061  Sterimol/B3: 4.57493
  Sterimol/B4: 7.90247  Sterimol/L: 11.4795 
 
 Surface and Volume Properties
  Accessible surface: 454.561  Positive charged surface: 249.712  Negative charged surface: 204.849  Volume: 237.125
  Hydrophobic surface: 326.84  Hydrophilic surface: 127.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03125760
PUBCHEM-ZINC04489523