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COMGENEX-ZINC06801954

 MMsINC code: MMs01211374
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCNC(=O)C1CC1)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H24N4O2S/c1-13(2)18-16-12-17(20(27)23-11-10-22-19(26)14-8-9-14)28-21(16)25(24-18)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.30113  SlogP: 3.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247544  Sterimol/B1: 2.38347  Sterimol/B2: 2.4857  Sterimol/B3: 4.86518
  Sterimol/B4: 10.2956  Sterimol/L: 19.605 
 
 Surface and Volume Properties
  Accessible surface: 721.87  Positive charged surface: 428.137  Negative charged surface: 288.953  Volume: 380.75
  Hydrophobic surface: 541.242  Hydrophilic surface: 180.628
 
 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.