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IFLAB-ZINC04585277

 MMsINC code: MMs02063423
Type: Ionized
Formula: C18H26N3OS+
SMILES:   s1c2c(nc1N(C(=O)C1CCCCC1)CC[NH+](C)C)cccc2
InChI:   InChI=1/C18H25N3OS/c1-20(2)12-13-21(17(22)14-8-4-3-5-9-14)18-19-15-10-6-7-11-16(15)23-18/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.492 g/mol  logS: -4.49585  SlogP: 2.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849691  Sterimol/B1: 2.35845  Sterimol/B2: 4.3375  Sterimol/B3: 6.39549
  Sterimol/B4: 7.11402  Sterimol/L: 14.2253 
 
 Surface and Volume Properties
  Accessible surface: 589.765  Positive charged surface: 444.626  Negative charged surface: 145.139  Volume: 337.625
  Hydrophobic surface: 504.055  Hydrophilic surface: 85.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02063422
IFLAB-ZINC04585277