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ENAMINE-ZINC04205620

MMsINC code: MMs01533792

Type: Ionized
Formula: C₉H₉O₂S-

SMILES:

S(CC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H10O2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.195 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -2.96334	SlogP: 1.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0594694	Sterimol/B1: 2.46837	Sterimol/B2: 3.47969	Sterimol/B3: 3.91355
Sterimol/B4: 5.16519	Sterimol/L: 11.2692

Surface and Volume Properties
Accessible surface: 369.465	Positive charged surface: 187.706	Negative charged surface: 181.759	Volume: 171.625
Hydrophobic surface: 243.346	Hydrophilic surface: 126.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs01533791
ENAMINE-ZINC04205620