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CHEMBLOCK-ZINC04498957

MMsINC code: MMs00554599

Type: Ionized
Formula: C16H14N3O3S-
SMILES:   S\1\C(=C\c2c3c(n(c2)CC(=O)[O-])cccc3)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C16H15N3O3S/c1-17-16-18(2)15(22)13(23-16)7-10-8-19(9-14(20)21)12-6-4-3-5-11(10)12/h3-8H,9H2,1-2H3,(H,20,21)/p-1/b13-7-,17-16+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -3.51964  SlogP: 1.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311622  Sterimol/B1: 2.29232  Sterimol/B2: 3.54316  Sterimol/B3: 4.02291
  Sterimol/B4: 6.66413  Sterimol/L: 15.2683 
 
 Surface and Volume Properties
  Accessible surface: 552.753  Positive charged surface: 302.655  Negative charged surface: 243.599  Volume: 296.5
  Hydrophobic surface: 364.71  Hydrophilic surface: 188.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs00554598
CHEMBLOCK-ZINC04498957