MMsINC Database Search


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MMsINC code: MMs02948855

Type: Neutral
Formula: C₂₄H₂₀N₂O₃S₂

SMILES:

S(C)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C24H20N2O3S2/c1-30-23-12-5-4-10-21(23)24(27)25-18-13-15-19(16-14-18)31(28,29)26-22-11-6-8-17-7-2-3-9-20(17)22/h2-16,26H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.321 kcal/mol

Physical Properties
Molecular Weight: 448.567 g/mol	logS: -7.91599	SlogP: 5.6148	Reactive groups: 0

Topological Properties
Globularity: 0.156706	Sterimol/B1: 3.22921	Sterimol/B2: 3.48866	Sterimol/B3: 7.04642
Sterimol/B4: 7.26079	Sterimol/L: 16.6537

Surface and Volume Properties
Accessible surface: 693.303	Positive charged surface: 345.681	Negative charged surface: 340.08	Volume: 403.25
Hydrophobic surface: 559.82	Hydrophilic surface: 133.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.