MMsINC Database Search


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MMsINC code: MMs03717449

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ocnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H16N2O3S/c24-27(25,20-11-9-17(10-12-20)16-5-2-1-3-6-16)23-19-8-4-7-18(13-19)21-14-22-15-26-21/h1-15,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2035 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -6.68281	SlogP: 4.8094	Reactive groups: 0

Topological Properties
Globularity: 0.166142	Sterimol/B1: 3.93977	Sterimol/B2: 4.13443	Sterimol/B3: 4.58598
Sterimol/B4: 8.1154	Sterimol/L: 14.7802

Surface and Volume Properties
Accessible surface: 612.769	Positive charged surface: 324.066	Negative charged surface: 277.632	Volume: 343.25
Hydrophobic surface: 465.301	Hydrophilic surface: 147.468

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.