MMsINC Database Search


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MMsINC code: MMs02151995

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)Cc2ccccc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-16-7-9-19(10-8-16)26(24,25)22-13-11-18(12-14-22)21-20(23)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5631 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.32668	SlogP: 2.50699	Reactive groups: 0

Topological Properties
Globularity: 0.0906041	Sterimol/B1: 2.24449	Sterimol/B2: 3.26996	Sterimol/B3: 4.63491
Sterimol/B4: 8.25418	Sterimol/L: 18.2061

Surface and Volume Properties
Accessible surface: 643.786	Positive charged surface: 396.909	Negative charged surface: 246.877	Volume: 355.5
Hydrophobic surface: 550.848	Hydrophilic surface: 92.938

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.