MMsINC Database Search


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MMsINC code: MMs02980825

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1C(C(=O)c2ccc(OC)cc2)C(N=C1N)c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-21-13-9-7-12(8-10-13)15(20)16-14(19-17(18)22-16)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H2,18,19)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0264 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.07808	SlogP: 3.1448	Reactive groups: 0

Topological Properties
Globularity: 0.0650297	Sterimol/B1: 2.42974	Sterimol/B2: 4.51957	Sterimol/B3: 4.98291
Sterimol/B4: 5.48963	Sterimol/L: 16.4415

Surface and Volume Properties
Accessible surface: 535.708	Positive charged surface: 318.07	Negative charged surface: 217.639	Volume: 290
Hydrophobic surface: 383.043	Hydrophilic surface: 152.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.