MMsINC Database Search


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MMsINC code: MMs02836155

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1c(C)c(-c2ccccc2)c(C(OC)=O)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H19NO4S/c1-13-17(14-8-5-4-6-9-14)18(21(24)26-3)20(27-13)22-19(23)15-10-7-11-16(12-15)25-2/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.822 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.49176	SlogP: 4.77102	Reactive groups: 0

Topological Properties
Globularity: 0.0262583	Sterimol/B1: 2.42536	Sterimol/B2: 2.72133	Sterimol/B3: 3.92268
Sterimol/B4: 9.02386	Sterimol/L: 19.5961

Surface and Volume Properties
Accessible surface: 642.307	Positive charged surface: 393.376	Negative charged surface: 248.931	Volume: 356.375
Hydrophobic surface: 569.8	Hydrophilic surface: 72.507

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.