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NCID-ZINC04726650

 MMsINC code: MMs02398576
Type: Neutral
Formula: C10H22O4S2
SMILES:   S(C(SCC)(C(O)C(O)C(O)CO)C)CC
InChI:   InChI=1/C10H22O4S2/c1-4-15-10(3,16-5-2)9(14)8(13)7(12)6-11/h7-9,11-14H,4-6H2,1-3H3/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.414 g/mol  logS: -1.80173  SlogP: 0.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220489  Sterimol/B1: 2.40008  Sterimol/B2: 2.43407  Sterimol/B3: 5.08459
  Sterimol/B4: 8.91279  Sterimol/L: 13.1693 
 
 Surface and Volume Properties
  Accessible surface: 487.974  Positive charged surface: 341.775  Negative charged surface: 146.199  Volume: 255
  Hydrophobic surface: 270.236  Hydrophilic surface: 217.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.