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NCID-ZINC01647318

 MMsINC code: MMs02287837
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-/m1/s1

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Potential Energy
Epot(MMFF94)=116.675 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: 0.0341031  Sterimol/B1: 2.20982  Sterimol/B2: 4.04982  Sterimol/B3: 5.17121
  Sterimol/B4: 8.44053  Sterimol/L: 19.1716 
 
 Surface and Volume Properties
  Accessible surface: 635.114  Positive charged surface: 370.087  Negative charged surface: 265.027  Volume: 359.625
  Hydrophobic surface: 490.968  Hydrophilic surface: 144.146
 
 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.