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CHEMDIV-ZINC04909069

 MMsINC code: MMs00963924
Type: Neutral
Formula: C17H22N2O4S3
SMILES:   s1cccc1S(=O)(=O)NC(CCSC)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C17H22N2O4S3/c1-3-23-14-8-6-13(7-9-14)18-17(20)15(10-12-24-2)19-26(21,22)16-5-4-11-25-16/h4-9,11,15,19H,3,10,12H2,1-2H3,(H,18,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=69.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.571 g/mol  logS: -4.75554  SlogP: 3.1855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436599  Sterimol/B1: 3.46637  Sterimol/B2: 4.20336  Sterimol/B3: 5.53737
  Sterimol/B4: 7.84772  Sterimol/L: 18.3534 
 
 Surface and Volume Properties
  Accessible surface: 674.324  Positive charged surface: 363.831  Negative charged surface: 310.493  Volume: 364
  Hydrophobic surface: 504.954  Hydrophilic surface: 169.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.