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CHEMBRIDGE-ZINC01188896

 MMsINC code: MMs00684200
Type: Ionized
Formula: C20H22N5O2S+
SMILES:   s1cccc1C(=O)Nc1n(ncc1C(=O)N1CC[NH+](CC1)C)-c1ccccc1
InChI:   InChI=1/C20H21N5O2S/c1-23-9-11-24(12-10-23)20(27)16-14-21-25(15-6-3-2-4-7-15)18(16)22-19(26)17-8-5-13-28-17/h2-8,13-14H,9-12H2,1H3,(H,22,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -3.68919  SlogP: 1.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14985  Sterimol/B1: 2.45943  Sterimol/B2: 5.3363  Sterimol/B3: 6.72238
  Sterimol/B4: 7.56646  Sterimol/L: 15.6354 
 
 Surface and Volume Properties
  Accessible surface: 635.785  Positive charged surface: 404.383  Negative charged surface: 231.403  Volume: 374
  Hydrophobic surface: 540.054  Hydrophilic surface: 95.731
 
 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:


MMs00684199
CHEMBRIDGE-ZINC01188896