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PUBCHEM-ZINC04589236

 MMsINC code: MMs03138305
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C24H27N3O2S/c1-17-16-30-23(25-17)26-20(28)15-27(24(2,3)4)22(29)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,21H,15H2,1-4H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=165.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.89177  SlogP: 4.84922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167511  Sterimol/B1: 3.39874  Sterimol/B2: 3.97952  Sterimol/B3: 5.5424
  Sterimol/B4: 7.55341  Sterimol/L: 16.8382 
 
 Surface and Volume Properties
  Accessible surface: 652.086  Positive charged surface: 409.201  Negative charged surface: 242.885  Volume: 411.25
  Hydrophobic surface: 552.301  Hydrophilic surface: 99.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.