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MMsINC code: MMs03386180

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C(Nc1ccccc1C(O)=O)NC(=O)\C=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20N2O3S/c1-13(2)15-10-7-14(8-11-15)9-12-18(23)22-20(26)21-17-6-4-3-5-16(17)19(24)25/h3-13H,1-2H3,(H,24,25)(H2,21,22,23,26)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.35 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.79794	SlogP: 4.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0427984	Sterimol/B1: 2.83895	Sterimol/B2: 3.88522	Sterimol/B3: 3.93205
Sterimol/B4: 7.10349	Sterimol/L: 17.3834

Surface and Volume Properties
Accessible surface: 624.399	Positive charged surface: 378.333	Negative charged surface: 246.066	Volume: 345.875
Hydrophobic surface: 418.009	Hydrophilic surface: 206.39

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03386181
PUBCHEM-ZINC05789863