MMsINC Database Search


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MMsINC code: MMs00702127

Type: Neutral
Formula: C₂₄H₂₅NO₄S

SMILES:

s1c(C)c(-c2ccc(cc2)C)c(C(OC)=O)c1NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C24H25NO4S/c1-5-13-29-19-8-6-7-18(14-19)22(26)25-23-21(24(27)28-4)20(16(3)30-23)17-11-9-15(2)10-12-17/h6-12,14H,5,13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.914 kcal/mol

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -7.49466	SlogP: 5.85964	Reactive groups: 0

Topological Properties
Globularity: 0.0170472	Sterimol/B1: 3.25056	Sterimol/B2: 3.39132	Sterimol/B3: 5.4625
Sterimol/B4: 5.86978	Sterimol/L: 23.2309

Surface and Volume Properties
Accessible surface: 737.613	Positive charged surface: 456.849	Negative charged surface: 280.764	Volume: 410.125
Hydrophobic surface: 647.797	Hydrophilic surface: 89.816

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: no related molecules available.