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CHEMDIV-ZINC02705125

 MMsINC code: MMs00885068
Type: Neutral
Formula: C19H21N3O3S3
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1)cccc2
InChI:   InChI=1/C19H21N3O3S3/c1-19(2,3)22-28(24,25)14-10-8-13(9-11-14)20-17(23)12-26-18-21-15-6-4-5-7-16(15)27-18/h4-11,22H,12H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=79.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.593 g/mol  logS: -6.50917  SlogP: 4.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304219  Sterimol/B1: 3.31148  Sterimol/B2: 3.43264  Sterimol/B3: 4.65069
  Sterimol/B4: 5.61702  Sterimol/L: 22.2592 
 
 Surface and Volume Properties
  Accessible surface: 683.731  Positive charged surface: 364.661  Negative charged surface: 319.07  Volume: 380.25
  Hydrophobic surface: 449.794  Hydrophilic surface: 233.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.