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CHEMDIV-ZINC02924858

 MMsINC code: MMs00892094
Type: Ionized
Formula: C18H26N5O4S+
SMILES:   s1c2N=CN(CC(=O)NCC(=O)NCC[NH+]3CCOCC3)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H25N5O4S/c1-12-13(2)28-17-16(12)18(26)23(11-21-17)10-15(25)20-9-14(24)19-3-4-22-5-7-27-8-6-22/h11H,3-10H2,1-2H3,(H,19,24)(H,20,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.503 g/mol  logS: -2.93073  SlogP: -1.37196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313135  Sterimol/B1: 2.28151  Sterimol/B2: 3.50277  Sterimol/B3: 3.98433
  Sterimol/B4: 7.65802  Sterimol/L: 21.5108 
 
 Surface and Volume Properties
  Accessible surface: 701.184  Positive charged surface: 509.399  Negative charged surface: 191.785  Volume: 378
  Hydrophobic surface: 496.085  Hydrophilic surface: 205.099
 
 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: 1
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Parent related molecule:


MMs00892093
CHEMDIV-ZINC02924858