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PUBCHEM-ZINC02001329

 MMsINC code: MMs02843606
Type: Neutral
Formula: C12H21NO3S2
SMILES:   S1SCCC1CCCCC(=O)NCCCC(O)=O
InChI:   InChI=1/C12H21NO3S2/c14-11(13-8-3-6-12(15)16)5-2-1-4-10-7-9-17-18-10/h10H,1-9H2,(H,13,14)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=5.00331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.436 g/mol  logS: -2.77616  SlogP: 2.6815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018093  Sterimol/B1: 2.47766  Sterimol/B2: 2.72007  Sterimol/B3: 3.62133
  Sterimol/B4: 4.44301  Sterimol/L: 20.4621 
 
 Surface and Volume Properties
  Accessible surface: 565.426  Positive charged surface: 377.69  Negative charged surface: 187.737  Volume: 272.875
  Hydrophobic surface: 330.057  Hydrophilic surface: 235.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02843607
PUBCHEM-ZINC02001329