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COMGENEX-ZINC04528046

 MMsINC code: MMs01145689
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CC)CC)CC(C)C)-c1ccccc1
InChI:   InChI=1/C21H29N3O2S/c1-5-16(6-2)20(26)24(12-15(3)4)13-19(25)23-21-22-18(14-27-21)17-10-8-7-9-11-17/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.69219  SlogP: 4.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113467  Sterimol/B1: 2.33656  Sterimol/B2: 2.42442  Sterimol/B3: 6.43604
  Sterimol/B4: 9.17584  Sterimol/L: 18.1863 
 
 Surface and Volume Properties
  Accessible surface: 680.509  Positive charged surface: 422.666  Negative charged surface: 257.843  Volume: 392.625
  Hydrophobic surface: 533.651  Hydrophilic surface: 146.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.