MMsINC Database Search


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MMsINC code: MMs00183806

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(cccc1C)C)c1ccccc1CC)c1ccccc1

InChI:

InChI=1/C24H26N2O3S/c1-4-20-13-8-9-16-22(20)26(30(28,29)21-14-6-5-7-15-21)17-23(27)25-24-18(2)11-10-12-19(24)3/h5-16H,4,17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.682 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.11536	SlogP: 4.69981	Reactive groups: 0

Topological Properties
Globularity: 0.236203	Sterimol/B1: 2.9425	Sterimol/B2: 3.54062	Sterimol/B3: 6.87436
Sterimol/B4: 9.00564	Sterimol/L: 14.547

Surface and Volume Properties
Accessible surface: 639.036	Positive charged surface: 366.496	Negative charged surface: 272.54	Volume: 406
Hydrophobic surface: 557.604	Hydrophilic surface: 81.432

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.