MMsINC Database Search


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MMsINC code: MMs00289095

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CSCc2ccccc2)cc1

InChI:

InChI=1/C20H24N2O3S2/c23-20(16-26-15-17-7-3-1-4-8-17)21-18-9-11-19(12-10-18)27(24,25)22-13-5-2-6-14-22/h1,3-4,7-12H,2,5-6,13-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7681 kcal/mol

Physical Properties
Molecular Weight: 404.555 g/mol	logS: -5.01446	SlogP: 3.9995	Reactive groups: 0

Topological Properties
Globularity: 0.0304932	Sterimol/B1: 2.93296	Sterimol/B2: 3.52846	Sterimol/B3: 4.06739
Sterimol/B4: 6.17827	Sterimol/L: 22.1296

Surface and Volume Properties
Accessible surface: 692.226	Positive charged surface: 425.344	Negative charged surface: 266.882	Volume: 376.125
Hydrophobic surface: 561.269	Hydrophilic surface: 130.957

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.