MMsINC Database Search


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MMsINC code: MMs00281209

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

S(CC(=O)c1ccc(cc1)-c1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16N2OS/c24-20(14-25-21-22-18-8-4-5-9-19(18)23-21)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0534 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -7.95335	SlogP: 5.2049	Reactive groups: 0

Topological Properties
Globularity: 0.00139318	Sterimol/B1: 2.37493	Sterimol/B2: 2.3752	Sterimol/B3: 3.32846
Sterimol/B4: 6.74466	Sterimol/L: 20.2841

Surface and Volume Properties
Accessible surface: 614.939	Positive charged surface: 301.229	Negative charged surface: 302.639	Volume: 332.75
Hydrophobic surface: 494.009	Hydrophilic surface: 120.93

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.