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NCID-ZINC01681258

MMsINC code: MMs02315214

Type: Ionized
Formula: C₉H₇O₃S-

SMILES:

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

InChI:

InChI=1/C9H8O3S/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6064 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -3.0308	SlogP: 0.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0581425	Sterimol/B1: 3.14281	Sterimol/B2: 3.29011	Sterimol/B3: 3.78038
Sterimol/B4: 5.09607	Sterimol/L: 11.2246

Surface and Volume Properties
Accessible surface: 360.719	Positive charged surface: 156.156	Negative charged surface: 204.564	Volume: 174.125
Hydrophobic surface: 227.626	Hydrophilic surface: 133.093

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

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Parent related molecule:

MMs02315213
NCID-ZINC01681258