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IBS-ZINC06719728

 MMsINC code: MMs01966880
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c2c(nc1-c1ccccc1)CCN(S(=O)(=O)c1ccc(NC(=O)C)cc1)C2
InChI:   InChI=1/C20H19N3O3S2/c1-14(24)21-16-7-9-17(10-8-16)28(25,26)23-12-11-18-19(13-23)27-20(22-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=71.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.32079  SlogP: 3.78187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257385  Sterimol/B1: 2.50979  Sterimol/B2: 3.15076  Sterimol/B3: 5.30629
  Sterimol/B4: 5.67183  Sterimol/L: 21.966 
 
 Surface and Volume Properties
  Accessible surface: 659.598  Positive charged surface: 373.892  Negative charged surface: 285.706  Volume: 364.375
  Hydrophobic surface: 535.867  Hydrophilic surface: 123.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.