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COMGENEX-ZINC00699020

 MMsINC code: MMs01125136
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)C(C)C)CC(=O)NCC(C)C
InChI:   InChI=1/C21H28N4O3S/c1-14(2)11-22-18(26)10-17-13-29-21(23-17)24-19(27)12-25(15(3)4)20(28)16-8-6-5-7-9-16/h5-9,13-15H,10-12H2,1-4H3,(H,22,26)(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.63851  SlogP: 2.94707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326804  Sterimol/B1: 3.24141  Sterimol/B2: 4.71993  Sterimol/B3: 4.93793
  Sterimol/B4: 4.98331  Sterimol/L: 22.4339 
 
 Surface and Volume Properties
  Accessible surface: 727.827  Positive charged surface: 463.202  Negative charged surface: 264.626  Volume: 398
  Hydrophobic surface: 525.78  Hydrophilic surface: 202.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.