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ASINEX-ZINC04750924

 MMsINC code: MMs00369297
Type: Neutral
Formula: C18H30NO3S+
SMILES:   s1c[n+](CC(OC2CC(CCC2C(C)C)C)=O)c(C)c1CCO
InChI:   InChI=1/C18H30NO3S/c1-12(2)15-6-5-13(3)9-16(15)22-18(21)10-19-11-23-17(7-8-20)14(19)4/h11-13,15-16,20H,5-10H2,1-4H3/q+1/t13-,15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.508 g/mol  logS: -4.04967  SlogP: 3.14919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960264  Sterimol/B1: 4.05635  Sterimol/B2: 4.16541  Sterimol/B3: 4.35194
  Sterimol/B4: 5.85839  Sterimol/L: 16.713 
 
 Surface and Volume Properties
  Accessible surface: 600.609  Positive charged surface: 430.252  Negative charged surface: 170.356  Volume: 347.375
  Hydrophobic surface: 453.336  Hydrophilic surface: 147.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.