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NIH-ZINC02852524

 MMsINC code: MMs02524432
Type: Ionized
Formula: C22H30N3O3S+
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C22H29N3O3S/c1-18(20-6-4-3-5-7-20)23-29(27,28)21-11-8-19(9-12-21)10-13-22(26)25-16-14-24(2)15-17-25/h3-9,11-12,18,23H,10,13-17H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -3.32384  SlogP: 1.11107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579718  Sterimol/B1: 3.64294  Sterimol/B2: 4.09625  Sterimol/B3: 4.34741
  Sterimol/B4: 7.10673  Sterimol/L: 19.6557 
 
 Surface and Volume Properties
  Accessible surface: 705.377  Positive charged surface: 498.493  Negative charged surface: 206.885  Volume: 410.125
  Hydrophobic surface: 528.785  Hydrophilic surface: 176.592
 
 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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Parent related molecule:


MMs02524431
NIH-ZINC02852524