MMsINC Database Search


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MMsINC code: MMs01379154

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O4S2/c1-26-16-10-8-15(9-11-16)12-13-21-20(23)17-5-2-3-6-18(17)22-28(24,25)19-7-4-14-27-19/h2-11,14,22H,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.155 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.03761	SlogP: 3.52997	Reactive groups: 0

Topological Properties
Globularity: 0.0774419	Sterimol/B1: 3.8595	Sterimol/B2: 5.0077	Sterimol/B3: 5.14878
Sterimol/B4: 6.17285	Sterimol/L: 18.7639

Surface and Volume Properties
Accessible surface: 667.953	Positive charged surface: 375.832	Negative charged surface: 292.12	Volume: 369.375
Hydrophobic surface: 554.252	Hydrophilic surface: 113.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.