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PUBCHEM-ZINC00690170

 MMsINC code: MMs02728377
Type: Ionized
Formula: C22H30N5O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H29N5O3S/c1-15-4-6-16(7-5-15)21(30)27(18-8-9-18)13-20(29)25-22-24-17(14-31-22)12-19(28)23-10-11-26(2)3/h4-7,14,18H,8-13H2,1-3H3,(H,23,28)(H,24,25,29)/p+1

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Potential Energy
Epot(MMFF94)=72.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.58 g/mol  logS: -4.15314  SlogP: 0.49799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540445  Sterimol/B1: 2.18808  Sterimol/B2: 3.13218  Sterimol/B3: 5.89147
  Sterimol/B4: 11.3579  Sterimol/L: 20.0179 
 
 Surface and Volume Properties
  Accessible surface: 776.029  Positive charged surface: 555.992  Negative charged surface: 220.037  Volume: 436.75
  Hydrophobic surface: 557.917  Hydrophilic surface: 218.112
 
 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: 1
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Parent related molecule:


MMs02728376
PUBCHEM-ZINC00690170