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PUBCHEM-ZINC05370843

 MMsINC code: MMs03250034
Type: Neutral
Formula: C13H22N2O2S3
SMILES:   S1C(=S)NN=C1SC(CCCCCCCCC(O)=O)C
InChI:   InChI=1/C13H22N2O2S3/c1-10(19-13-15-14-12(18)20-13)8-6-4-2-3-5-7-9-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=19.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.529 g/mol  logS: -5.93047  SlogP: 4.2058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021033  Sterimol/B1: 2.23869  Sterimol/B2: 2.75717  Sterimol/B3: 3.56134
  Sterimol/B4: 7.46377  Sterimol/L: 22.3199 
 
 Surface and Volume Properties
  Accessible surface: 624.067  Positive charged surface: 368.141  Negative charged surface: 255.926  Volume: 311.625
  Hydrophobic surface: 294.021  Hydrophilic surface: 330.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03250035
PUBCHEM-ZINC05370843