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PUBCHEM-ZINC04917717

 MMsINC code: MMs03183410
Type: Ionized
Formula: C17H29N4O2S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CC[NH+](C)C
InChI:   InChI=1/C17H28N4O2S/c1-20(2)10-11-21(13-15(22)19-17-18-9-12-24-17)16(23)8-7-14-5-3-4-6-14/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.511 g/mol  logS: -3.68161  SlogP: 1.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745267  Sterimol/B1: 2.12652  Sterimol/B2: 2.418  Sterimol/B3: 4.85564
  Sterimol/B4: 11.529  Sterimol/L: 16.2804 
 
 Surface and Volume Properties
  Accessible surface: 660.218  Positive charged surface: 509.236  Negative charged surface: 150.982  Volume: 358
  Hydrophobic surface: 510.219  Hydrophilic surface: 149.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03183409
PUBCHEM-ZINC04917717