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MMsINC code: MMs01629554

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1)c1ccccc1C

InChI:

InChI=1/C20H24N2O3S2/c1-16-8-3-4-11-19(16)26-15-20(23)21-17-9-7-10-18(14-17)27(24,25)22-12-5-2-6-13-22/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9337 kcal/mol

Physical Properties
Molecular Weight: 404.555 g/mol	logS: -5.23089	SlogP: 3.90042	Reactive groups: 0

Topological Properties
Globularity: 0.0192844	Sterimol/B1: 3.38106	Sterimol/B2: 3.85858	Sterimol/B3: 4.05258
Sterimol/B4: 6.72306	Sterimol/L: 20.5138

Surface and Volume Properties
Accessible surface: 672.287	Positive charged surface: 410.69	Negative charged surface: 261.597	Volume: 373.125
Hydrophobic surface: 549.117	Hydrophilic surface: 123.17

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.