MMsINC Database Search


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MMsINC code: MMs02581397

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OC)=O)c1NC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H21NO4S/c1-13-5-6-16(11-14(13)2)20(24)23-21-19(22(25)27-4)18(12-28-21)15-7-9-17(26-3)10-8-15/h5-12H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.586 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -7.12621	SlogP: 5.07944	Reactive groups: 0

Topological Properties
Globularity: 0.0168896	Sterimol/B1: 3.03779	Sterimol/B2: 3.17198	Sterimol/B3: 3.67951
Sterimol/B4: 6.63818	Sterimol/L: 20.3545

Surface and Volume Properties
Accessible surface: 665.693	Positive charged surface: 400.635	Negative charged surface: 265.058	Volume: 373
Hydrophobic surface: 592.213	Hydrophilic surface: 73.48

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.