MMsINC Database Search


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MMsINC code: MMs00678492

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)Nc1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C22H16N2O2S/c25-21(17-11-10-15-5-1-2-6-16(15)13-17)23-18-7-3-8-19(14-18)24-22(26)20-9-4-12-27-20/h1-14H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.458 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -7.00941	SlogP: 5.4059	Reactive groups: 0

Topological Properties
Globularity: 0.0196736	Sterimol/B1: 2.68687	Sterimol/B2: 3.19104	Sterimol/B3: 4.34596
Sterimol/B4: 7.34754	Sterimol/L: 20.1198

Surface and Volume Properties
Accessible surface: 632.974	Positive charged surface: 302.486	Negative charged surface: 321.601	Volume: 348.125
Hydrophobic surface: 555.43	Hydrophilic surface: 77.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.