MMsINC Database Search


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MMsINC code: MMs01014049

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H14N4O2S/c1-10(21)11-4-2-5-12(8-11)18-14(22)9-23-16-19-13-6-3-7-17-15(13)20-16/h2-8H,9H2,1H3,(H,18,22)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5432 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -5.71534	SlogP: 2.8913	Reactive groups: 0

Topological Properties
Globularity: 0.0114017	Sterimol/B1: 2.45957	Sterimol/B2: 2.52912	Sterimol/B3: 3.23686
Sterimol/B4: 6.41271	Sterimol/L: 19.1985

Surface and Volume Properties
Accessible surface: 578.415	Positive charged surface: 340.547	Negative charged surface: 237.868	Volume: 295.125
Hydrophobic surface: 383.311	Hydrophilic surface: 195.104

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.