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PUBCHEM-ZINC05885566

 MMsINC code: MMs03428759
Type: Ionized
Formula: C18H26N3OS+
SMILES:   S(C(CC)C)C=1NC(=O)C(C[NH+](C)C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C18H25N3OS/c1-5-13(2)23-18-19-16(11-14-9-7-6-8-10-14)15(12-21(3)4)17(22)20-18/h6-10,13H,5,11-12H2,1-4H3,(H,19,20,22)/p+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.61495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.492 g/mol  logS: -4.58189  SlogP: 1.64517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969907  Sterimol/B1: 2.36876  Sterimol/B2: 2.70203  Sterimol/B3: 5.23701
  Sterimol/B4: 9.20562  Sterimol/L: 15.1511 
 
 Surface and Volume Properties
  Accessible surface: 595.524  Positive charged surface: 427.069  Negative charged surface: 168.455  Volume: 345.25
  Hydrophobic surface: 416.285  Hydrophilic surface: 179.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03428758
PUBCHEM-ZINC05885566