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NCID-ZINC05086088

 MMsINC code: MMs02439199
Type: Ionized
Formula: C8H18NO4S2+
SMILES:   S1CCSC1C([NH3+])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/p+1/t4-,5-,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.367 g/mol  logS: -0.46068  SlogP: -2.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116122  Sterimol/B1: 2.13696  Sterimol/B2: 2.90106  Sterimol/B3: 3.95222
  Sterimol/B4: 5.48719  Sterimol/L: 13.1948 
 
 Surface and Volume Properties
  Accessible surface: 433.877  Positive charged surface: 315.452  Negative charged surface: 118.425  Volume: 223.875
  Hydrophobic surface: 187.661  Hydrophilic surface: 246.216
 
 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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MMs02439198
NCID-ZINC05086088