MMsINC Database Search


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MMsINC code: MMs01514916

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O3S/c1-18-13-15-21(16-14-18)29(27,28)25(2)17-22(26)24-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,23H,17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.667 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.48073	SlogP: 3.61682	Reactive groups: 0

Topological Properties
Globularity: 0.164663	Sterimol/B1: 2.84473	Sterimol/B2: 3.10478	Sterimol/B3: 5.89155
Sterimol/B4: 9.45009	Sterimol/L: 15.537

Surface and Volume Properties
Accessible surface: 638.392	Positive charged surface: 377.037	Negative charged surface: 261.355	Volume: 395.375
Hydrophobic surface: 556.48	Hydrophilic surface: 81.912

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.