MMsINC Database Search


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MMsINC code: MMs00164436

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-15-7-9-18(10-8-15)26(24,25)22-13-11-17(12-14-22)20(23)21-19-6-4-3-5-16(19)2/h3-10,17H,11-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5804 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.23812	SlogP: 3.34284	Reactive groups: 0

Topological Properties
Globularity: 0.103156	Sterimol/B1: 1.969	Sterimol/B2: 3.53981	Sterimol/B3: 4.49066
Sterimol/B4: 8.59989	Sterimol/L: 15.8838

Surface and Volume Properties
Accessible surface: 627.009	Positive charged surface: 378.443	Negative charged surface: 248.566	Volume: 353.375
Hydrophobic surface: 546.718	Hydrophilic surface: 80.291

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.