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NCID-ZINC01647316

 MMsINC code: MMs02287836
Type: Neutral
Formula: C16H18O4P2S3
SMILES:   S1P(=S)(OCCOP1(=S)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C16H18O4P2S3/c1-17-13-3-7-15(8-4-13)21(23)19-11-12-20-22(24,25-21)16-9-5-14(18-2)6-10-16/h3-10H,11-12H2,1-2H3/t21-,22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.462 g/mol  logS: -6.7427  SlogP: 4.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550416  Sterimol/B1: 2.05808  Sterimol/B2: 3.74886  Sterimol/B3: 4.73559
  Sterimol/B4: 8.86591  Sterimol/L: 18.6125 
 
 Surface and Volume Properties
  Accessible surface: 636.314  Positive charged surface: 385.105  Negative charged surface: 251.209  Volume: 362
  Hydrophobic surface: 507.612  Hydrophilic surface: 128.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.