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PUBCHEM-ZINC06096264

 MMsINC code: MMs03542363
Type: Neutral
Formula: C14H21NO5S2
SMILES:   SC(=S)N(Cc1ccccc1)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C14H21NO5S2/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,16-20H,6-8H2,(H,21,22)/t10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=135.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.456 g/mol  logS: -2.92864  SlogP: -0.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669684  Sterimol/B1: 3.12174  Sterimol/B2: 3.1547  Sterimol/B3: 4.13154
  Sterimol/B4: 7.35782  Sterimol/L: 16.9827 
 
 Surface and Volume Properties
  Accessible surface: 555.512  Positive charged surface: 304.463  Negative charged surface: 251.048  Volume: 308.875
  Hydrophobic surface: 279.351  Hydrophilic surface: 276.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.