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CHEMDIV-ZINC06943397

MMsINC code: MMs01067004

Type: Ionized
Formula: C20H30N3O2S+
SMILES:   S1CC(N(C(=O)C)C12CC[NH+](CC2)C)C(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C20H29N3O2S/c1-5-16-8-6-7-14(2)18(16)21-19(25)17-13-26-20(23(17)15(3)24)9-11-22(4)12-10-20/h6-8,17H,5,9-13H2,1-4H3,(H,21,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -4.11963  SlogP: 1.46459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104042  Sterimol/B1: 2.53193  Sterimol/B2: 2.97938  Sterimol/B3: 5.82544
  Sterimol/B4: 7.63509  Sterimol/L: 16.4233 
 
 Surface and Volume Properties
  Accessible surface: 610.332  Positive charged surface: 431.168  Negative charged surface: 179.164  Volume: 380.375
  Hydrophobic surface: 483.785  Hydrophilic surface: 126.547
 
 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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MMs01067003
CHEMDIV-ZINC06943397