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NCID-ZINC05063714

 MMsINC code: MMs02435322
Type: Neutral
Formula: C10H23NO4S2
SMILES:   S(C(SCC)C(N)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C10H23NO4S2/c1-3-16-10(17-4-2)7(11)9(15)8(14)6(13)5-12/h6-10,12-15H,3-5,11H2,1-2H3/t6-,7-,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=92.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.429 g/mol  logS: -0.99065  SlogP: -0.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111502  Sterimol/B1: 2.12791  Sterimol/B2: 3.59345  Sterimol/B3: 3.77539
  Sterimol/B4: 9.54326  Sterimol/L: 14.5129 
 
 Surface and Volume Properties
  Accessible surface: 520.688  Positive charged surface: 379.947  Negative charged surface: 140.742  Volume: 269.25
  Hydrophobic surface: 265.902  Hydrophilic surface: 254.786
 
 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


MMs02435323
NCID-ZINC05063714