MMsINC Database Search


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MMsINC code: MMs02592155

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CNc1ccc(cc1C)C

InChI:

InChI=1/C24H26N2O3S/c1-5-29-24(28)22-19(18-9-6-15(2)7-10-18)14-30-23(22)26-21(27)13-25-20-11-8-16(3)12-17(20)4/h6-12,14,25H,5,13H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.351 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -7.38641	SlogP: 5.56766	Reactive groups: 0

Topological Properties
Globularity: 0.0245934	Sterimol/B1: 2.09123	Sterimol/B2: 2.51756	Sterimol/B3: 5.02078
Sterimol/B4: 9.10375	Sterimol/L: 22.0878

Surface and Volume Properties
Accessible surface: 758.989	Positive charged surface: 455.307	Negative charged surface: 303.683	Volume: 414.25
Hydrophobic surface: 664.525	Hydrophilic surface: 94.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.