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NIH-ZINC04196839

 MMsINC code: MMs02533503
Type: Ionized
Formula: C24H34N3O3S+
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C24H33N3O3S/c1-20(2)18-25-31(29,30)23-11-8-21(9-12-23)10-13-24(28)27-16-14-26(15-17-27)19-22-6-4-3-5-7-22/h3-9,11-12,20,25H,10,13-19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.62 g/mol  logS: -3.72738  SlogP: 1.74717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298942  Sterimol/B1: 3.13115  Sterimol/B2: 4.12209  Sterimol/B3: 4.40132
  Sterimol/B4: 6.77714  Sterimol/L: 22.7221 
 
 Surface and Volume Properties
  Accessible surface: 787.527  Positive charged surface: 528.648  Negative charged surface: 258.879  Volume: 446.375
  Hydrophobic surface: 618.303  Hydrophilic surface: 169.224
 
 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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Parent related molecule:


MMs02533502
NIH-ZINC04196839