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PUBCHEM-ZINC04780741

 MMsINC code: MMs03170526
Type: Ionized
Formula: C18H31N4O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(C)(C)C)CC[NH+]1CCOCC1)C
InChI:   InChI=1/C18H30N4O3S/c1-14-13-26-17(19-14)20-15(23)12-22(16(24)11-18(2,3)4)6-5-21-7-9-25-10-8-21/h13H,5-12H2,1-4H3,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.537 g/mol  logS: -3.35808  SlogP: 0.56992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684342  Sterimol/B1: 2.54009  Sterimol/B2: 2.8486  Sterimol/B3: 4.15268
  Sterimol/B4: 9.92931  Sterimol/L: 18.6136 
 
 Surface and Volume Properties
  Accessible surface: 693.996  Positive charged surface: 510.095  Negative charged surface: 183.901  Volume: 379.625
  Hydrophobic surface: 526.818  Hydrophilic surface: 167.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03170525
PUBCHEM-ZINC04780741