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NIH-ZINC04196005

 MMsINC code: MMs02533377
Type: Ionized
Formula: C24H34N3O4S+
SMILES:   S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)N2CC[NH+](CC2)Cc2ccccc2)cc
1
InChI:   InChI=1/C24H33N3O4S/c1-19(2)16-25-32(29,30)22-9-10-23(20(3)15-22)31-18-24(28)27-13-11-26(12-14-27)17-21-7-5-4-6-8-21/h4-10,15,19,25H,11-14,16-18H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.619 g/mol  logS: -4.02128  SlogP: 1.50182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611151  Sterimol/B1: 2.12381  Sterimol/B2: 4.28637  Sterimol/B3: 4.7316
  Sterimol/B4: 9.95461  Sterimol/L: 20.4242 
 
 Surface and Volume Properties
  Accessible surface: 800.051  Positive charged surface: 540.095  Negative charged surface: 259.956  Volume: 456.125
  Hydrophobic surface: 623.868  Hydrophilic surface: 176.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02533376
NIH-ZINC04196005