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NIH-ZINC02852525

MMsINC code: MMs02524434

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.9157 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: 0.0380218  Sterimol/B1: 2.67308  Sterimol/B2: 2.93303  Sterimol/B3: 4.52405
  Sterimol/B4: 6.26426  Sterimol/L: 23.0469 
 
 Surface and Volume Properties
  Accessible surface: 722.493  Positive charged surface: 496.635  Negative charged surface: 225.858  Volume: 410.25
  Hydrophobic surface: 553.405  Hydrophilic surface: 169.088
 
 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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MMs02524433
NIH-ZINC02852525