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MMsINC code: MMs00770050

Type: Tautomer
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S=C1NC(=O)/C(=C\NCCc2c3c([nH]c2)cccc3)/C(=O)N1C

InChI:

InChI=1/C16H16N4O2S/c1-20-15(22)12(14(21)19-16(20)23)9-17-7-6-10-8-18-13-5-3-2-4-11(10)13/h2-5,8-9,17-18H,6-7H2,1H3,(H,19,21,23)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.791 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.84345	SlogP: 1.05697	Reactive groups: 0

Topological Properties
Globularity: 0.064093	Sterimol/B1: 2.52834	Sterimol/B2: 2.70471	Sterimol/B3: 4.87803
Sterimol/B4: 5.81423	Sterimol/L: 18.3532

Surface and Volume Properties
Accessible surface: 568.799	Positive charged surface: 332.679	Negative charged surface: 231.76	Volume: 298.5
Hydrophobic surface: 341.277	Hydrophilic surface: 227.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00770049
CHEMBRIDGE-ZINC04477859