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ENAMINE-ZINC06881443

 MMsINC code: MMs01709755
Type: Neutral
Formula: C23H32N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(C)c1ccc(cc1)CC)Cc1ccccc1
InChI:   InChI=1/C23H31N3O3S/c1-3-20-9-11-22(12-10-20)19(2)24-23(27)17-25-13-15-26(16-14-25)30(28,29)18-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3,(H,24,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.593 g/mol  logS: -4.52164  SlogP: 1.51857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394729  Sterimol/B1: 2.5143  Sterimol/B2: 3.55511  Sterimol/B3: 4.02742
  Sterimol/B4: 7.16079  Sterimol/L: 23.9442 
 
 Surface and Volume Properties
  Accessible surface: 769.468  Positive charged surface: 519.225  Negative charged surface: 250.242  Volume: 430.375
  Hydrophobic surface: 626.7  Hydrophilic surface: 142.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01709756
ENAMINE-ZINC06881443