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FDA-ZINC00608240

 MMsINC code: MMs01725257
Type: Ionized
Formula: C24H32N3O2S+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCN(CC1)CCO)cc(cc2)C(=O)CC
InChI:   InChI=1/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -4.1737  SlogP: 2.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765328  Sterimol/B1: 2.46842  Sterimol/B2: 3.68846  Sterimol/B3: 3.6935
  Sterimol/B4: 13.628  Sterimol/L: 17.1796 
 
 Surface and Volume Properties
  Accessible surface: 722.057  Positive charged surface: 519.153  Negative charged surface: 202.905  Volume: 430.375
  Hydrophobic surface: 583.98  Hydrophilic surface: 138.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01725256
FDA-ZINC00608240