MMsINC Database Search


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MMsINC code: MMs01612479

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C20H20N2O3S2/c1-22(27(24,25)19-13-8-14-26-19)15-18(23)21-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2147 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -4.97182	SlogP: 3.3699	Reactive groups: 0

Topological Properties
Globularity: 0.0974055	Sterimol/B1: 3.30895	Sterimol/B2: 4.07775	Sterimol/B3: 4.20428
Sterimol/B4: 8.35594	Sterimol/L: 16.3059

Surface and Volume Properties
Accessible surface: 657.754	Positive charged surface: 339.42	Negative charged surface: 318.334	Volume: 366.25
Hydrophobic surface: 577.902	Hydrophilic surface: 79.852

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.