MMsINC Database Search


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MMsINC code: MMs01237868

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H22N2O4S/c1-15(23)17-6-5-7-18(14-17)21-20(24)16-8-10-19(11-9-16)27(25,26)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2578 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.33485	SlogP: 3.3161	Reactive groups: 0

Topological Properties
Globularity: 0.0322382	Sterimol/B1: 2.88643	Sterimol/B2: 3.34042	Sterimol/B3: 4.66363
Sterimol/B4: 5.87068	Sterimol/L: 20.0683

Surface and Volume Properties
Accessible surface: 645.676	Positive charged surface: 380.364	Negative charged surface: 265.312	Volume: 356.125
Hydrophobic surface: 512.612	Hydrophilic surface: 133.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.