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NCID-ZINC05086088

 MMsINC code: MMs02439198
Type: Neutral
Formula: C8H17NO4S2
SMILES:   S1CCSC1C(N)C(O)C(O)C(O)CO
InChI:   InChI=1/C8H17NO4S2/c9-5(8-14-1-2-15-8)7(13)6(12)4(11)3-10/h4-8,10-13H,1-3,9H2/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.359 g/mol  logS: -0.48507  SlogP: -1.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107948  Sterimol/B1: 2.41985  Sterimol/B2: 2.97125  Sterimol/B3: 4.10668
  Sterimol/B4: 6.03333  Sterimol/L: 13.3906 
 
 Surface and Volume Properties
  Accessible surface: 439.376  Positive charged surface: 302.569  Negative charged surface: 136.806  Volume: 218.75
  Hydrophobic surface: 181.35  Hydrophilic surface: 258.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02439199
NCID-ZINC05086088