MMsINC Database Search


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MMsINC code: MMs01207109

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1C)-c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C20H16N2O2S/c1-12-5-3-6-16-18(12)22-20(24-16)14-8-9-15(13(2)11-14)21-19(23)17-7-4-10-25-17/h3-11H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1673 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.79815	SlogP: 5.42544	Reactive groups: 0

Topological Properties
Globularity: 0.0087345	Sterimol/B1: 1.969	Sterimol/B2: 2.54684	Sterimol/B3: 2.85106
Sterimol/B4: 7.56351	Sterimol/L: 19.5702

Surface and Volume Properties
Accessible surface: 603.123	Positive charged surface: 318.07	Negative charged surface: 285.052	Volume: 326.125
Hydrophobic surface: 538.286	Hydrophilic surface: 64.837

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.