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MMsINC code: MMs02686776

Type: Neutral
Formula: C₉H₉NO₃S

SMILES:

SCC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C9H9NO3S/c11-8(5-14)10-7-3-1-2-6(4-7)9(12)13/h1-4,14H,5H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3722 kcal/mol

Physical Properties
Molecular Weight: 211.241 g/mol	logS: -2.54483	SlogP: 1.2531	Reactive groups: 1

Topological Properties
Globularity: 0.0195959	Sterimol/B1: 2.45979	Sterimol/B2: 2.65303	Sterimol/B3: 2.83805
Sterimol/B4: 6.45825	Sterimol/L: 12.8648

Surface and Volume Properties
Accessible surface: 406.353	Positive charged surface: 224.865	Negative charged surface: 181.488	Volume: 183.875
Hydrophobic surface: 210.267	Hydrophilic surface: 196.086

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

MMs02686777
PUBCHEM-ZINC00454078