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MMsINC code: MMs02657710

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C14H11NO3S/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-9H,(H,15,16)(H,17,18)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6516 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.67279	SlogP: 2.6036	Reactive groups: 0

Topological Properties
Globularity: 0.00883867	Sterimol/B1: 2.80166	Sterimol/B2: 2.94304	Sterimol/B3: 3.50041
Sterimol/B4: 4.8967	Sterimol/L: 15.9575

Surface and Volume Properties
Accessible surface: 481.746	Positive charged surface: 228.963	Negative charged surface: 252.784	Volume: 243.125
Hydrophobic surface: 379.794	Hydrophilic surface: 101.952

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

MMs02657711
PUBCHEM-ZINC00335770