MMsINC Database Search


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MMsINC code: MMs01577831

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

S(CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H20N2O4S2/c23-19(13-27-20-21-17-8-4-5-9-18(17)26-20)22(12-15-6-2-1-3-7-15)16-10-11-28(24,25)14-16/h1-9,16H,10-14H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9891 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.93429	SlogP: 3.4022	Reactive groups: 0

Topological Properties
Globularity: 0.082406	Sterimol/B1: 2.43943	Sterimol/B2: 3.04616	Sterimol/B3: 5.37013
Sterimol/B4: 9.60323	Sterimol/L: 17.1151

Surface and Volume Properties
Accessible surface: 657.339	Positive charged surface: 332.453	Negative charged surface: 324.886	Volume: 363.875
Hydrophobic surface: 471.733	Hydrophilic surface: 185.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.