MMsINC Database Search


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MMsINC code: MMs01702165

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1cccc1CNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5328 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -5.34336	SlogP: 3.83462	Reactive groups: 0

Topological Properties
Globularity: 0.085923	Sterimol/B1: 2.25613	Sterimol/B2: 3.41832	Sterimol/B3: 4.98753
Sterimol/B4: 10.393	Sterimol/L: 17.4282

Surface and Volume Properties
Accessible surface: 666.073	Positive charged surface: 350.015	Negative charged surface: 316.058	Volume: 363.5
Hydrophobic surface: 577.089	Hydrophilic surface: 88.984

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.