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ASINEX-ZINC04736870

 MMsINC code: MMs00368446
Type: Ionized
Formula: C18H17N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccccc2)C)c
c1
InChI:   InChI=1/C18H18N4O3S/c1-12(20-14-8-10-16(11-9-14)26(19,24)25)17-13(2)21-22(18(17)23)15-6-4-3-5-7-15/h3-11H,1-2H3,(H3,19,20,21,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -4.60534  SlogP: 2.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257373  Sterimol/B1: 1.99179  Sterimol/B2: 3.09781  Sterimol/B3: 3.38265
  Sterimol/B4: 8.89014  Sterimol/L: 18.5097 
 
 Surface and Volume Properties
  Accessible surface: 609.406  Positive charged surface: 298.779  Negative charged surface: 310.627  Volume: 332.5
  Hydrophobic surface: 456.487  Hydrophilic surface: 152.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00368445
ASINEX-ZINC04736870