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MMsINC code: MMs03951659

Type: Neutral
Formula: C₁₆H₁₂N₂O₃S

SMILES:

s1ccc(C)c1\C=C(\C(=O)Nc1ccccc1C(O)=O)/C#N

InChI:

InChI=1/C16H12N2O3S/c1-10-6-7-22-14(10)8-11(9-17)15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9122 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -4.18419	SlogP: 3.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0155438	Sterimol/B1: 2.5727	Sterimol/B2: 2.979	Sterimol/B3: 3.32203
Sterimol/B4: 6.64078	Sterimol/L: 15.7779

Surface and Volume Properties
Accessible surface: 525.521	Positive charged surface: 265.932	Negative charged surface: 259.588	Volume: 278.375
Hydrophobic surface: 364.45	Hydrophilic surface: 161.071

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03951660
VITASM-ZINC02777384