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MMsINC code: MMs02568622

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CN(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.241 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.82701	SlogP: 5.23712	Reactive groups: 0

Topological Properties
Globularity: 0.0439145	Sterimol/B1: 2.43319	Sterimol/B2: 2.65173	Sterimol/B3: 4.70862
Sterimol/B4: 9.12398	Sterimol/L: 21.7655

Surface and Volume Properties
Accessible surface: 743.728	Positive charged surface: 463.864	Negative charged surface: 279.864	Volume: 412.375
Hydrophobic surface: 658.465	Hydrophilic surface: 85.263

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02568623
OTAVA-ZINC01930722