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PUBCHEM-ZINC06514160

 MMsINC code: MMs03777841
Type: Neutral
Formula: C16H17NO6S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N=C1SC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C16H17NO6S2/c18-7-9-11(19)12(20)13(21)15(23-9)25-16-17-14(22)10(24-16)6-8-4-2-1-3-5-8/h1-6,9,11-13,15,18-21H,7H2/b10-6+/t9-,11+,12+,13+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.445 g/mol  logS: -3.7541  SlogP: 0.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619378  Sterimol/B1: 3.25619  Sterimol/B2: 3.72154  Sterimol/B3: 4.94752
  Sterimol/B4: 5.408  Sterimol/L: 17.1732 
 
 Surface and Volume Properties
  Accessible surface: 585.19  Positive charged surface: 354.082  Negative charged surface: 231.108  Volume: 322.875
  Hydrophobic surface: 314.163  Hydrophilic surface: 271.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.