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ENAMINE-ZINC02888888

 MMsINC code: MMs01288309
Type: Neutral
Formula: C9H13NO2S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCCC1)C
InChI:   InChI=1/C9H13NO2S2/c1-8-4-5-9(13-8)14(11,12)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.34 g/mol  logS: -2.12922  SlogP: 1.84102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151358  Sterimol/B1: 2.68026  Sterimol/B2: 3.23942  Sterimol/B3: 4.83007
  Sterimol/B4: 5.39545  Sterimol/L: 12.557 
 
 Surface and Volume Properties
  Accessible surface: 417.324  Positive charged surface: 246.477  Negative charged surface: 170.847  Volume: 202.875
  Hydrophobic surface: 356.718  Hydrophilic surface: 60.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.