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IFLAB-ZINC04570303

 MMsINC code: MMs02060556
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCC(CC2)C)cc1
InChI:   InChI=1/C20H23N3O3S2/c1-13-8-10-23(11-9-13)28(25,26)17-6-4-16(5-7-17)19(24)22-20-18(12-21)14(2)15(3)27-20/h4-7,13H,8-11H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=71.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.3276  SlogP: 3.90952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909931  Sterimol/B1: 4.18854  Sterimol/B2: 4.24897  Sterimol/B3: 5.0279
  Sterimol/B4: 6.2319  Sterimol/L: 17.7827 
 
 Surface and Volume Properties
  Accessible surface: 666.466  Positive charged surface: 384.598  Negative charged surface: 281.868  Volume: 380.625
  Hydrophobic surface: 488.786  Hydrophilic surface: 177.68
 
 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.