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PUBCHEM-ZINC00690147

 MMsINC code: MMs02728366
Type: Ionized
Formula: C24H32N5O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C24H31N5O3S/c1-17-4-6-18(7-5-17)23(32)29(20-8-9-20)15-22(31)27-24-26-19(16-33-24)14-21(30)25-10-13-28-11-2-3-12-28/h4-7,16,20H,2-3,8-15H2,1H3,(H,25,30)(H,26,27,31)/p+1

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Potential Energy
Epot(MMFF94)=74.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.618 g/mol  logS: -4.70552  SlogP: 1.03219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455067  Sterimol/B1: 2.15069  Sterimol/B2: 3.1239  Sterimol/B3: 5.77777
  Sterimol/B4: 11.3918  Sterimol/L: 21.2448 
 
 Surface and Volume Properties
  Accessible surface: 810.735  Positive charged surface: 569.823  Negative charged surface: 240.912  Volume: 459.25
  Hydrophobic surface: 625.914  Hydrophilic surface: 184.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02728365
PUBCHEM-ZINC00690147