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NCID-ZINC04706208

 MMsINC code: MMs02394838
Type: Neutral
Formula: C22H25NO5S2
SMILES:   S(Cc1ccccc1)C(=S)NC1C2OC(OCC2OC(OC)C1O)c1ccccc1
InChI:   InChI=1/C22H25NO5S2/c1-25-21-18(24)17(23-22(29)30-13-14-8-4-2-5-9-14)19-16(27-21)12-26-20(28-19)15-10-6-3-7-11-15/h2-11,16-21,24H,12-13H2,1H3,(H,23,29)/t16-,17-,18-,19-,20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=123.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.576 g/mol  logS: -6.00887  SlogP: 3.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061461  Sterimol/B1: 2.52054  Sterimol/B2: 2.57307  Sterimol/B3: 5.12991
  Sterimol/B4: 12.0665  Sterimol/L: 17.3613 
 
 Surface and Volume Properties
  Accessible surface: 722.64  Positive charged surface: 456.85  Negative charged surface: 265.79  Volume: 408.25
  Hydrophobic surface: 578.408  Hydrophilic surface: 144.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.