MMsINC Database Search


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MMsINC code: MMs01674578

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S(Cc1c2c(oc1C(=O)Nc1c3c(nccc3)ccc1)cccc2)C

InChI:

InChI=1/C20H16N2O2S/c1-25-12-15-13-6-2-3-10-18(13)24-19(15)20(23)22-17-9-4-8-16-14(17)7-5-11-21-16/h2-11H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3424 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.5071	SlogP: 5.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0219912	Sterimol/B1: 2.20166	Sterimol/B2: 2.8878	Sterimol/B3: 2.91472
Sterimol/B4: 9.92758	Sterimol/L: 16.2751

Surface and Volume Properties
Accessible surface: 594.662	Positive charged surface: 345.536	Negative charged surface: 240.207	Volume: 328
Hydrophobic surface: 506.244	Hydrophilic surface: 88.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.