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ASINEX-ZINC04736870

 MMsINC code: MMs00368445
Type: Neutral
Formula: C18H18N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccccc2)C)cc1
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/h3-11,20H,1-2H3,(H2,19,24,25)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -4.58095  SlogP: 2.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083955  Sterimol/B1: 2.09484  Sterimol/B2: 2.98087  Sterimol/B3: 4.89556
  Sterimol/B4: 8.9237  Sterimol/L: 17.3453 
 
 Surface and Volume Properties
  Accessible surface: 607.827  Positive charged surface: 321.319  Negative charged surface: 286.508  Volume: 332.5
  Hydrophobic surface: 418.628  Hydrophilic surface: 189.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00368446
ASINEX-ZINC04736870