MMsINC Database Search


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MMsINC code: MMs02637713

Type: Neutral
Formula: C₉H₉NO₃S

SMILES:

SCC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C9H9NO3S/c11-8(5-14)10-7-3-1-6(2-4-7)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)=52.4008 kcal/mol

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

Topological Properties
Globularity: 0.0165124	Sterimol/B1: 2.35293	Sterimol/B2: 2.51311	Sterimol/B3: 3.1108
Sterimol/B4: 5.16174	Sterimol/L: 14.5726

Surface and Volume Properties
Accessible surface: 406.253	Positive charged surface: 223.802	Negative charged surface: 182.45	Volume: 185.375
Hydrophobic surface: 212.966	Hydrophilic surface: 193.287

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

MMs02637714
PUBCHEM-ZINC00188464