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PUBCHEM-ZINC00699352

 MMsINC code: MMs02730549
Type: Neutral
Formula: C24H24N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)C1CC1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C24H24N4O3S/c29-21(25-14-17-7-3-1-4-8-17)13-19-16-32-24(26-19)27-22(30)15-28(20-11-12-20)23(31)18-9-5-2-6-10-18/h1-10,16,20H,11-15H2,(H,25,29)(H,26,27,30)

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Potential Energy
Epot(MMFF94)=165.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -5.57362  SlogP: 3.51167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323602  Sterimol/B1: 3.58017  Sterimol/B2: 4.06004  Sterimol/B3: 5.77836
  Sterimol/B4: 6.03556  Sterimol/L: 21.5327 
 
 Surface and Volume Properties
  Accessible surface: 769.317  Positive charged surface: 461.117  Negative charged surface: 308.2  Volume: 419.625
  Hydrophobic surface: 611.05  Hydrophilic surface: 158.267
 
 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.