MMsINC Database Search


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MMsINC code: MMs01458149

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

S(C)c1ccc(cc1)\C=C\C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6509 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -5.90353	SlogP: 3.9367	Reactive groups: 0

Topological Properties
Globularity: 0.00159132	Sterimol/B1: 2.37494	Sterimol/B2: 2.37517	Sterimol/B3: 2.66134
Sterimol/B4: 6.01365	Sterimol/L: 20.0714

Surface and Volume Properties
Accessible surface: 573.852	Positive charged surface: 297.866	Negative charged surface: 275.986	Volume: 294.125
Hydrophobic surface: 424.256	Hydrophilic surface: 149.596

Pharmacophoric Properties
Hydrogen bond donors: 3	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.