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IFLAB-ZINC04570293

 MMsINC code: MMs02060549
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C20H23N3O3S2/c1-14-15(2)27-20(18(14)13-21)22-19(24)16-7-9-17(10-8-16)28(25,26)23-11-5-3-4-6-12-23/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=87.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.01415  SlogP: 4.05362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299359  Sterimol/B1: 3.18101  Sterimol/B2: 3.95962  Sterimol/B3: 4.38055
  Sterimol/B4: 5.7544  Sterimol/L: 20.0958 
 
 Surface and Volume Properties
  Accessible surface: 662.343  Positive charged surface: 378.817  Negative charged surface: 283.526  Volume: 379.75
  Hydrophobic surface: 516.065  Hydrophilic surface: 146.278
 
 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.