MMsINC Database Search


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MMsINC code: MMs00382698

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nc2cccnc2n1C

InChI:

InChI=1/C17H16N4O2S/c1-11(22)12-5-7-13(8-6-12)19-15(23)10-24-17-20-14-4-3-9-18-16(14)21(17)2/h3-9H,10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4481 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -5.60935	SlogP: 3.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0114353	Sterimol/B1: 2.72613	Sterimol/B2: 3.14193	Sterimol/B3: 4.15927
Sterimol/B4: 5.02148	Sterimol/L: 20.6995

Surface and Volume Properties
Accessible surface: 597.961	Positive charged surface: 385.998	Negative charged surface: 211.963	Volume: 312.25
Hydrophobic surface: 450	Hydrophilic surface: 147.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.