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PUBCHEM-ZINC00699069

 MMsINC code: MMs02730508
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)C(C)C)CC(=O)NC1CC1
InChI:   InChI=1/C20H24N4O3S/c1-13(2)24(19(27)14-6-4-3-5-7-14)11-18(26)23-20-22-16(12-28-20)10-17(25)21-15-8-9-15/h3-7,12-13,15H,8-11H2,1-2H3,(H,21,25)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.46014  SlogP: 2.45347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066398  Sterimol/B1: 2.27777  Sterimol/B2: 4.19429  Sterimol/B3: 4.72283
  Sterimol/B4: 7.50187  Sterimol/L: 19.3031 
 
 Surface and Volume Properties
  Accessible surface: 682.511  Positive charged surface: 424.726  Negative charged surface: 257.784  Volume: 371.125
  Hydrophobic surface: 473.473  Hydrophilic surface: 209.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.