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COMGENEX-ZINC04874585

 MMsINC code: MMs01164783
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H26N4O2S/c1-2-3-6-15-20(28)24-19(16-17-11-7-4-8-12-17)21(29)25-23-27-26-22(30-23)18-13-9-5-10-14-18/h4-5,7-14,19H,2-3,6,15-16H2,1H3,(H,24,28)(H,25,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -7.96757  SlogP: 4.45137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201926  Sterimol/B1: 2.48199  Sterimol/B2: 2.99281  Sterimol/B3: 3.83967
  Sterimol/B4: 9.0952  Sterimol/L: 23.3455 
 
 Surface and Volume Properties
  Accessible surface: 728.269  Positive charged surface: 440.32  Negative charged surface: 287.949  Volume: 409.5
  Hydrophobic surface: 590.541  Hydrophilic surface: 137.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.