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PUBCHEM-ZINC04591349

 MMsINC code: MMs03138794
Type: Ionized
Formula: C18H29N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CC[NH+]1CCOCC1
InChI:   InChI=1/C18H28N4O3S/c23-16(20-18-19-6-13-26-18)14-22(8-7-21-9-11-25-12-10-21)17(24)15-4-2-1-3-5-15/h6,13,15H,1-5,7-12,14H2,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -3.14442  SlogP: 0.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818614  Sterimol/B1: 2.24408  Sterimol/B2: 3.05169  Sterimol/B3: 4.3239
  Sterimol/B4: 11.17  Sterimol/L: 16.3772 
 
 Surface and Volume Properties
  Accessible surface: 668.559  Positive charged surface: 503.061  Negative charged surface: 165.498  Volume: 368.125
  Hydrophobic surface: 547.515  Hydrophilic surface: 121.044
 
 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:


MMs03138793
PUBCHEM-ZINC04591349