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NCID-ZINC05063714

 MMsINC code: MMs02435323
Type: Ionized
Formula: C10H24NO4S2+
SMILES:   S(C(SCC)C([NH3+])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/p+1/t6-,7-,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.437 g/mol  logS: -0.96626  SlogP: -1.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123473  Sterimol/B1: 2.12777  Sterimol/B2: 3.57635  Sterimol/B3: 3.75729
  Sterimol/B4: 9.29177  Sterimol/L: 14.573 
 
 Surface and Volume Properties
  Accessible surface: 528.379  Positive charged surface: 397.077  Negative charged surface: 131.302  Volume: 269.75
  Hydrophobic surface: 274.349  Hydrophilic surface: 254.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02435322
NCID-ZINC05063714