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AURORAFEINCHEMIE-ZINC03476618

 MMsINC code: MMs00456398
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)-c1ncccc1
InChI:   InChI=1/C21H22N4O2S/c1-13(2)18(24-19(26)15-8-6-7-14(3)11-15)20(27)25-21-23-17(12-28-21)16-9-4-5-10-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -5.30932  SlogP: 3.90662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052296  Sterimol/B1: 2.43787  Sterimol/B2: 4.09992  Sterimol/B3: 5.90439
  Sterimol/B4: 6.02487  Sterimol/L: 21.513 
 
 Surface and Volume Properties
  Accessible surface: 683.197  Positive charged surface: 406.27  Negative charged surface: 276.927  Volume: 372.25
  Hydrophobic surface: 553.995  Hydrophilic surface: 129.202
 
 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.