MMsINC Database Search


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MMsINC code: MMs03572745

Type: Neutral
Formula: C₂₄H₁₆N₂OS

SMILES:

s1cccc1C(=O)\C(=C/c1c2c(ccc1)cccc2)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H16N2OS/c27-23(22-13-6-14-28-22)19(24-25-20-11-3-4-12-21(20)26-24)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-15H,(H,25,26)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.325 kcal/mol

Physical Properties
Molecular Weight: 380.471 g/mol	logS: -7.67707	SlogP: 6.2011	Reactive groups: 1

Topological Properties
Globularity: 0.0377248	Sterimol/B1: 3.11614	Sterimol/B2: 3.33333	Sterimol/B3: 3.61108
Sterimol/B4: 9.81361	Sterimol/L: 16.7916

Surface and Volume Properties
Accessible surface: 622.661	Positive charged surface: 300.898	Negative charged surface: 311.659	Volume: 360.125
Hydrophobic surface: 567.051	Hydrophilic surface: 55.61

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: 0

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Ions/Tautomers related molecules: no related molecules available.