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NCID-ZINC01632249

 MMsINC code: MMs02276876
Type: Neutral
Formula: C12H20N2O2S2
SMILES:   S(=O)(=O)(NCCCSCCN)c1ccc(cc1)C
InChI:   InChI=1/C12H20N2O2S2/c1-11-3-5-12(6-4-11)18(15,16)14-8-2-9-17-10-7-13/h3-6,14H,2,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.436 g/mol  logS: -2.58179  SlogP: 1.35532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467771  Sterimol/B1: 2.33198  Sterimol/B2: 3.04102  Sterimol/B3: 4.05842
  Sterimol/B4: 7.88671  Sterimol/L: 17.5455 
 
 Surface and Volume Properties
  Accessible surface: 556.357  Positive charged surface: 360.28  Negative charged surface: 196.077  Volume: 272.25
  Hydrophobic surface: 376.271  Hydrophilic surface: 180.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02276877
NCID-ZINC01632249