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MMsINC code: MMs01886460

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1cc(-c2ccc(OCC)cc2)c(C(O)=O)c1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C21H19NO4S/c1-3-26-16-9-7-14(8-10-16)17-12-27-20(18(17)21(24)25)22-19(23)15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.081 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.56717	SlogP: 5.07272	Reactive groups: 0

Topological Properties
Globularity: 0.0173217	Sterimol/B1: 2.78166	Sterimol/B2: 3.58379	Sterimol/B3: 3.6368
Sterimol/B4: 5.9943	Sterimol/L: 21.3589

Surface and Volume Properties
Accessible surface: 660.821	Positive charged surface: 360.641	Negative charged surface: 300.179	Volume: 354.5
Hydrophobic surface: 518.865	Hydrophilic surface: 141.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01886461
IBS-ZINC04477047