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ENAMINE-ZINC02632894

 MMsINC code: MMs01263492
Type: Neutral
Formula: C16H27N3O3S+2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+]1CC[NH+](CC1)C
InChI:   InChI=1/C16H25N3O3S/c1-5-22-16(21)14-11(2)12(3)23-15(14)17-13(20)10-19-8-6-18(4)7-9-19/h5-10H2,1-4H3,(H,17,20)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -2.63062  SlogP: -1.10666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038527  Sterimol/B1: 2.50713  Sterimol/B2: 2.94038  Sterimol/B3: 4.01068
  Sterimol/B4: 9.6677  Sterimol/L: 17.0145 
 
 Surface and Volume Properties
  Accessible surface: 624.805  Positive charged surface: 486.28  Negative charged surface: 138.525  Volume: 338.25
  Hydrophobic surface: 482.652  Hydrophilic surface: 142.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01263494
ENAMINE-ZINC02632894


MMs01263493
ENAMINE-ZINC02632894