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ASINEX-ZINC00245897

MMsINC code: MMs00098478

Type: Ionized
Formula: C₉H₉O₂S-

SMILES:

s1cc(c2CCCCc12)C(=O)[O-]

InChI:

InChI=1/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8705 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -2.35729	SlogP: 0.99034	Reactive groups: 0

Topological Properties
Globularity: 0.0775087	Sterimol/B1: 2.87526	Sterimol/B2: 2.96518	Sterimol/B3: 3.21845
Sterimol/B4: 5.40134	Sterimol/L: 10.8563

Surface and Volume Properties
Accessible surface: 346.758	Positive charged surface: 192.1	Negative charged surface: 154.659	Volume: 162.5
Hydrophobic surface: 258.419	Hydrophilic surface: 88.339

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:

MMs00098477
ASINEX-ZINC00245897