MMsINC Database Search


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MMsINC code: MMs00176446

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1cc(nc1Nc1nc(ccc1)C)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C17H15N3O2S/c1-11-4-3-5-16(18-11)20-17-19-15(10-23-17)13-6-8-14(9-7-13)22-12(2)21/h3-10H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8893 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.59178	SlogP: 4.18242	Reactive groups: 0

Topological Properties
Globularity: 0.0111099	Sterimol/B1: 2.03758	Sterimol/B2: 2.89777	Sterimol/B3: 2.99387
Sterimol/B4: 6.63281	Sterimol/L: 19.196

Surface and Volume Properties
Accessible surface: 578.629	Positive charged surface: 326.97	Negative charged surface: 251.659	Volume: 301.5
Hydrophobic surface: 483.45	Hydrophilic surface: 95.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.