MMsINC Database Search


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MMsINC code: MMs00221366

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCOCC1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O4S/c1-16-6-8-19(9-7-16)28(25,26)23-15-18-5-3-2-4-17(18)14-20(23)21(24)22-10-12-27-13-11-22/h2-9,20H,10-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.993 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.08219	SlogP: 2.23579	Reactive groups: 0

Topological Properties
Globularity: 0.192959	Sterimol/B1: 2.45748	Sterimol/B2: 3.66267	Sterimol/B3: 5.69062
Sterimol/B4: 10.2357	Sterimol/L: 14.5752

Surface and Volume Properties
Accessible surface: 615.898	Positive charged surface: 405.957	Negative charged surface: 209.942	Volume: 368.375
Hydrophobic surface: 551.234	Hydrophilic surface: 64.664

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.