MMsINC Database Search


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MMsINC code: MMs00161850

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H24N2O3S/c27-24(23(20-10-4-1-5-11-20)21-12-6-2-7-13-21)25-16-18-26(19-17-25)30(28,29)22-14-8-3-9-15-22/h1-15,23H,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.191 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -4.98569	SlogP: 3.3516	Reactive groups: 0

Topological Properties
Globularity: 0.113517	Sterimol/B1: 2.50701	Sterimol/B2: 3.55872	Sterimol/B3: 4.68978
Sterimol/B4: 8.67151	Sterimol/L: 18.1299

Surface and Volume Properties
Accessible surface: 674.335	Positive charged surface: 385.798	Negative charged surface: 288.537	Volume: 398.625
Hydrophobic surface: 601.485	Hydrophilic surface: 72.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.