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CHEMBLOCK-ZINC04626063

 MMsINC code: MMs00566002
Type: Ionized
Formula: C15H16N3O3S+
SMILES:   s1cccc1C\1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C15H15N3O3S/c1-9(19)12-13(11-3-2-6-22-11)18(15(21)14(12)20)5-4-10-7-16-8-17-10/h2-3,6-8,13,19H,4-5H2,1H3,(H,16,17)/p+1/b12-9-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.47085  SlogP: 1.51287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921222  Sterimol/B1: 2.28532  Sterimol/B2: 5.1204  Sterimol/B3: 5.39113
  Sterimol/B4: 5.39326  Sterimol/L: 14.869 
 
 Surface and Volume Properties
  Accessible surface: 526.792  Positive charged surface: 350.526  Negative charged surface: 176.266  Volume: 289.25
  Hydrophobic surface: 304.565  Hydrophilic surface: 222.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00565995
CHEMBLOCK-ZINC04626063