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MMsINC code: MMs03145942

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C18H14N2O4S/c21-14-8-6-12(7-9-14)10-15-17(23)20(18(24)25-15)11-16(22)19-13-4-2-1-3-5-13/h1-10,21H,11H2,(H,19,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7805 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -4.61915	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0774165	Sterimol/B1: 3.03841	Sterimol/B2: 3.83751	Sterimol/B3: 4.69924
Sterimol/B4: 7.54088	Sterimol/L: 15.9982

Surface and Volume Properties
Accessible surface: 591.106	Positive charged surface: 313.369	Negative charged surface: 277.737	Volume: 313.375
Hydrophobic surface: 391.062	Hydrophilic surface: 200.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.