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IFLAB-ZINC00959201

 MMsINC code: MMs01982695
Type: Neutral
Formula: C20H17N5O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccc(cc2)C#N)cc1
InChI:   InChI=1/C20H17N5O3S/c1-13-11-14(2)23-20(22-13)25-29(27,28)18-9-7-17(8-10-18)24-19(26)16-5-3-15(12-21)4-6-16/h3-11H,1-2H3,(H,24,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=40.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.454 g/mol  logS: -5.49902  SlogP: 3.01822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507561  Sterimol/B1: 2.35839  Sterimol/B2: 2.56714  Sterimol/B3: 5.43362
  Sterimol/B4: 8.08333  Sterimol/L: 20.028 
 
 Surface and Volume Properties
  Accessible surface: 646.179  Positive charged surface: 338.367  Negative charged surface: 307.812  Volume: 364.125
  Hydrophobic surface: 426.924  Hydrophilic surface: 219.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.