MMsINC Database Search


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MMsINC code: MMs02592838

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S₂

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(c2ccc(cc2)C(=O)C)C1=S

InChI:

InChI=1/C20H14N2O2S2/c1-12(23)13-6-8-15(9-7-13)22-19(24)18(26-20(22)25)10-14-11-21-17-5-3-2-4-16(14)17/h2-11,21H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.946 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -6.66398	SlogP: 4.7763	Reactive groups: 0

Topological Properties
Globularity: 0.0708812	Sterimol/B1: 2.286	Sterimol/B2: 2.73954	Sterimol/B3: 4.41618
Sterimol/B4: 8.87931	Sterimol/L: 16.4814

Surface and Volume Properties
Accessible surface: 616.071	Positive charged surface: 280.924	Negative charged surface: 328.783	Volume: 339.5
Hydrophobic surface: 409.244	Hydrophilic surface: 206.827

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.