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COMGENEX-ZINC00961254

 MMsINC code: MMs01127967
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)Nc1ccccc1C)C(=O)NCC(C)C
InChI:   InChI=1/C21H30N4O2S/c1-14(2)10-22-20(26)18-13-28-19(23-18)12-25(11-15(3)4)21(27)24-17-9-7-6-8-16(17)5/h6-9,13-15H,10-12H2,1-5H3,(H,22,26)(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -3.71257  SlogP: 4.79382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104241  Sterimol/B1: 2.47488  Sterimol/B2: 5.46406  Sterimol/B3: 6.58453
  Sterimol/B4: 7.07255  Sterimol/L: 19.2314 
 
 Surface and Volume Properties
  Accessible surface: 708.636  Positive charged surface: 444.34  Negative charged surface: 264.297  Volume: 400.5
  Hydrophobic surface: 564.776  Hydrophilic surface: 143.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.