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NCID-ZINC04974714

 MMsINC code: MMs02422754
Type: Neutral
Formula: C17H20O4S2
SMILES:   S(C(Sc1ccccc1)C(O)C(O)C(O)CO)c1ccccc1
InChI:   InChI=1/C17H20O4S2/c18-11-14(19)15(20)16(21)17(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14-21H,11H2/t14-,15+,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.475 g/mol  logS: -4.29259  SlogP: 1.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179233  Sterimol/B1: 2.097  Sterimol/B2: 3.95282  Sterimol/B3: 4.29694
  Sterimol/B4: 9.39315  Sterimol/L: 15.1888 
 
 Surface and Volume Properties
  Accessible surface: 571.098  Positive charged surface: 328.312  Negative charged surface: 242.785  Volume: 321.125
  Hydrophobic surface: 404.64  Hydrophilic surface: 166.458
 
 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.