MMsINC Database Search


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MMsINC code: MMs01385571

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

s1cccc1CN(Cc1occc1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N2O2S/c23-20(11-15-12-21-19-8-2-1-7-18(15)19)22(13-16-5-3-9-24-16)14-17-6-4-10-25-17/h1-10,12,21H,11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1744 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -4.87043	SlogP: 5.12667	Reactive groups: 0

Topological Properties
Globularity: 0.0961117	Sterimol/B1: 2.4197	Sterimol/B2: 4.71825	Sterimol/B3: 6.03615
Sterimol/B4: 7.03247	Sterimol/L: 15.429

Surface and Volume Properties
Accessible surface: 598.544	Positive charged surface: 306.191	Negative charged surface: 288.743	Volume: 333.125
Hydrophobic surface: 519.134	Hydrophilic surface: 79.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.