MMsINC Database Search


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MMsINC code: MMs00187542

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C23H24N2O4S/c1-29-22-15-9-6-12-19(22)16-24-23(26)20-13-7-8-14-21(20)25(30(2,27)28)17-18-10-4-3-5-11-18/h3-15H,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.712 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.03075	SlogP: 4.1242	Reactive groups: 0

Topological Properties
Globularity: 0.204825	Sterimol/B1: 2.46136	Sterimol/B2: 2.49995	Sterimol/B3: 6.77404
Sterimol/B4: 8.62849	Sterimol/L: 15.6047

Surface and Volume Properties
Accessible surface: 656.315	Positive charged surface: 405.666	Negative charged surface: 250.649	Volume: 398.25
Hydrophobic surface: 591.52	Hydrophilic surface: 64.795

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.