MMsINC Database Search


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MMsINC code: MMs00021448

Type: Ionized
Formula: C₉H₉O₃S-

SMILES:

s1cccc1C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C9H10O3S/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4086 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -1.71836	SlogP: 0.851	Reactive groups: 0

Topological Properties
Globularity: 0.0209669	Sterimol/B1: 2.37417	Sterimol/B2: 2.38195	Sterimol/B3: 3.56103
Sterimol/B4: 3.79743	Sterimol/L: 14.0121

Surface and Volume Properties
Accessible surface: 391.16	Positive charged surface: 182.315	Negative charged surface: 208.845	Volume: 178
Hydrophobic surface: 257.947	Hydrophilic surface: 133.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00021447
ALFAAESAR-ZINC01596552