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NIH-ZINC04960107

 MMsINC code: MMs02536300
Type: Ionized
Formula: C21H31N3O2S+2
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)c1cc(OC)ccc1)C
InChI:   InChI=1/C21H29N3O2S/c1-4-23-10-12-24(13-11-23)20(19-9-6-14-27-19)16(2)22-21(25)17-7-5-8-18(15-17)26-3/h5-9,14-16,20H,4,10-13H2,1-3H3,(H,22,25)/p+2/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -3.70622  SlogP: 0.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162821  Sterimol/B1: 2.48697  Sterimol/B2: 4.46328  Sterimol/B3: 5.02606
  Sterimol/B4: 11.0679  Sterimol/L: 15.386 
 
 Surface and Volume Properties
  Accessible surface: 669.033  Positive charged surface: 494.604  Negative charged surface: 174.429  Volume: 397.25
  Hydrophobic surface: 573.648  Hydrophilic surface: 95.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02536299
NIH-ZINC04960107