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PUBCHEM-ZINC00690150

 MMsINC code: MMs02728368
Type: Ionized
Formula: C24H32N5O4S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCC[NH+]1CCOCC
1
InChI:   InChI=1/C24H31N5O4S/c1-17-2-4-18(5-3-17)23(32)29(20-6-7-20)15-22(31)27-24-26-19(16-34-24)14-21(30)25-8-9-28-10-12-33-13-11-28/h2-5,16,20H,6-15H2,1H3,(H,25,30)(H,26,27,31)/p+1

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Potential Energy
Epot(MMFF94)=100.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.617 g/mol  logS: -4.44462  SlogP: 0.26859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523827  Sterimol/B1: 2.16787  Sterimol/B2: 3.03077  Sterimol/B3: 6.40565
  Sterimol/B4: 11.3074  Sterimol/L: 21.2077 
 
 Surface and Volume Properties
  Accessible surface: 819.78  Positive charged surface: 582.366  Negative charged surface: 237.414  Volume: 467.375
  Hydrophobic surface: 620.624  Hydrophilic surface: 199.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02728367
PUBCHEM-ZINC00690150