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PUBCHEM-ZINC05470867

 MMsINC code: MMs03279135
Type: Neutral
Formula: C7H16N2O2S3
SMILES:   S(S(=O)(=O)N(C)C)C(=S)N(CC)CC
InChI:   InChI=1/C7H16N2O2S3/c1-5-9(6-2)7(12)13-14(10,11)8(3)4/h5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=15.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.415 g/mol  logS: -2.82724  SlogP: 1.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101542  Sterimol/B1: 2.48656  Sterimol/B2: 3.14287  Sterimol/B3: 3.97776
  Sterimol/B4: 6.48623  Sterimol/L: 12.7923 
 
 Surface and Volume Properties
  Accessible surface: 447.234  Positive charged surface: 305.428  Negative charged surface: 141.807  Volume: 226.875
  Hydrophobic surface: 300.087  Hydrophilic surface: 147.147
 
 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: no related molecules available.