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CHEMBRIDGE-ZINC04846022

 MMsINC code: MMs00802651
Type: Ionized
Formula: C20H24N3O3S+
SMILES:   s1cccc1C(=O)C=1C(N(CC[NH+](CC)CC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C20H23N3O3S/c1-3-22(4-2)10-11-23-17(14-7-5-9-21-13-14)16(19(25)20(23)26)18(24)15-8-6-12-27-15/h5-9,12-13,17,25H,3-4,10-11H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -2.93905  SlogP: 1.7416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114958  Sterimol/B1: 3.99222  Sterimol/B2: 4.33351  Sterimol/B3: 4.4378
  Sterimol/B4: 6.75058  Sterimol/L: 16.7671 
 
 Surface and Volume Properties
  Accessible surface: 629.817  Positive charged surface: 390.011  Negative charged surface: 239.806  Volume: 373.5
  Hydrophobic surface: 457.874  Hydrophilic surface: 171.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00802647
CHEMBRIDGE-ZINC04846022