MMsINC Database Search


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MMsINC code: MMs00176466

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H16N4OS/c1-11-6-7-18-16(8-11)21-17-20-15(10-23-17)13-4-3-5-14(9-13)19-12(2)22/h3-10H,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1601 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.60824	SlogP: 4.21552	Reactive groups: 0

Topological Properties
Globularity: 0.00771796	Sterimol/B1: 2.24661	Sterimol/B2: 2.84264	Sterimol/B3: 3.8422
Sterimol/B4: 6.99844	Sterimol/L: 16.9133

Surface and Volume Properties
Accessible surface: 580.602	Positive charged surface: 349.283	Negative charged surface: 231.319	Volume: 304.125
Hydrophobic surface: 477.14	Hydrophilic surface: 103.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.