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PUBCHEM-ZINC06574978

 MMsINC code: MMs03804667
Type: Neutral
Formula: C12H18N2O3S2
SMILES:   S(S(O)(=O)=O)C/C(=N/CCCCc1ccccc1)/N
InChI:   InChI=1/C12H18N2O3S2/c13-12(10-18-19(15,16)17)14-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=26.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.419 g/mol  logS: -3.63458  SlogP: 1.33677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045655  Sterimol/B1: 2.13194  Sterimol/B2: 4.34089  Sterimol/B3: 4.48294
  Sterimol/B4: 4.59255  Sterimol/L: 16.8481 
 
 Surface and Volume Properties
  Accessible surface: 546.917  Positive charged surface: 319.633  Negative charged surface: 227.284  Volume: 269.625
  Hydrophobic surface: 342.226  Hydrophilic surface: 204.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03804668
PUBCHEM-ZINC06574978