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IFLAB-ZINC04138902

 MMsINC code: MMs02021246
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)CC
InChI:   InChI=1/C20H23N5O3S/c1-5-12-7-9-13(10-8-12)21-15(26)11-29-18-16-17(22-14(6-2)23-18)24(3)20(28)25(4)19(16)27/h7-10H,5-6,11H2,1-4H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -5.45233  SlogP: 2.97394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185473  Sterimol/B1: 2.37473  Sterimol/B2: 3.83981  Sterimol/B3: 5.72014
  Sterimol/B4: 7.19212  Sterimol/L: 20.877 
 
 Surface and Volume Properties
  Accessible surface: 701.138  Positive charged surface: 497.673  Negative charged surface: 203.464  Volume: 383
  Hydrophobic surface: 500.411  Hydrophilic surface: 200.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.