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OTAVA-ZINC02888892

 MMsINC code: MMs02581113
Type: Neutral
Formula: C11H18N2O2S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCN(CC1)CC)C
InChI:   InChI=1/C11H18N2O2S2/c1-3-12-6-8-13(9-7-12)17(14,15)11-5-4-10(2)16-11/h4-5H,3,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.409 g/mol  logS: -1.95078  SlogP: 1.38272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179754  Sterimol/B1: 2.56377  Sterimol/B2: 3.07383  Sterimol/B3: 4.53536
  Sterimol/B4: 6.51517  Sterimol/L: 13.7463 
 
 Surface and Volume Properties
  Accessible surface: 479.022  Positive charged surface: 309.723  Negative charged surface: 169.299  Volume: 248
  Hydrophobic surface: 396.24  Hydrophilic surface: 82.782
 
 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


MMs02581114
OTAVA-ZINC02888892