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PUBCHEM-ZINC06865156

 MMsINC code: MMs03883280
Type: Ionized
Formula: C17H27N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CC[NH+]1CCOCC1
InChI:   InChI=1/C17H26N4O3S/c22-15(19-17-18-5-12-25-17)13-21(16(23)14-3-1-2-4-14)7-6-20-8-10-24-11-9-20/h5,12,14H,1-4,6-11,13H2,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -2.6292  SlogP: 0.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759291  Sterimol/B1: 2.097  Sterimol/B2: 2.39124  Sterimol/B3: 4.49984
  Sterimol/B4: 10.4548  Sterimol/L: 16.9748 
 
 Surface and Volume Properties
  Accessible surface: 635.202  Positive charged surface: 477.038  Negative charged surface: 158.164  Volume: 351.875
  Hydrophobic surface: 518.175  Hydrophilic surface: 117.027
 
 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:


MMs03883279
PUBCHEM-ZINC06865156