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MMsINC code: MMs00505126

Type: Neutral
Formula: C₁₆H₁₄N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OC)=O)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H14N4O3S/c1-23-15(22)10-5-2-3-6-11(10)18-13(21)9-24-16-19-12-7-4-8-17-14(12)20-16/h2-8H,9H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5033 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -5.7848	SlogP: 2.4753	Reactive groups: 0

Topological Properties
Globularity: 0.0157754	Sterimol/B1: 2.02071	Sterimol/B2: 2.48217	Sterimol/B3: 3.3507
Sterimol/B4: 8.95697	Sterimol/L: 18.1943

Surface and Volume Properties
Accessible surface: 599.018	Positive charged surface: 385.025	Negative charged surface: 213.993	Volume: 301.125
Hydrophobic surface: 421.024	Hydrophilic surface: 177.994

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.