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MMsINC code: MMs01862389

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C21H18N2O4S/c1-12-15(20(25)26)8-5-9-17(12)22-21(28)23-19(24)16-10-13-6-3-4-7-14(13)11-18(16)27-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.997 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -6.87649	SlogP: 3.98182	Reactive groups: 0

Topological Properties
Globularity: 0.0249461	Sterimol/B1: 2.43434	Sterimol/B2: 3.67426	Sterimol/B3: 4.0326
Sterimol/B4: 7.97881	Sterimol/L: 19.2634

Surface and Volume Properties
Accessible surface: 636.317	Positive charged surface: 374.313	Negative charged surface: 252.57	Volume: 355.75
Hydrophobic surface: 455.579	Hydrophilic surface: 180.738

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01862390
IBS-ZINC02432622