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MMsINC code: MMs03368650

Type: Neutral
Formula: C₁₅H₁₆N₄O₃S

SMILES:

S(C(C(=O)N)C(=O)N)c1nc(cc(n1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C15H16N4O3S/c1-8-7-11(9-3-5-10(22-2)6-4-9)19-15(18-8)23-12(13(16)20)14(17)21/h3-7,12H,1-2H3,(H2,16,20)(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0167 kcal/mol

Physical Properties
Molecular Weight: 332.384 g/mol	logS: -5.22695	SlogP: 0.89192	Reactive groups: 0

Topological Properties
Globularity: 0.0375744	Sterimol/B1: 2.09947	Sterimol/B2: 2.81391	Sterimol/B3: 4.36502
Sterimol/B4: 7.77773	Sterimol/L: 18.2587

Surface and Volume Properties
Accessible surface: 563.45	Positive charged surface: 353.448	Negative charged surface: 204.41	Volume: 298.5
Hydrophobic surface: 324.185	Hydrophilic surface: 239.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03368651
PUBCHEM-ZINC05744103