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NCID-ZINC01763640

MMsINC code: MMs02368628

Type: Ionized
Formula: C₈H₇O₃S-

SMILES:

s1cc(cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C8H8O3S/c9-7(1-2-8(10)11)6-3-4-12-5-6/h3-5H,1-2H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4185 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -1.36367	SlogP: 0.4609	Reactive groups: 0

Topological Properties
Globularity: 0.0225868	Sterimol/B1: 2.37327	Sterimol/B2: 2.37683	Sterimol/B3: 2.84891
Sterimol/B4: 4.6518	Sterimol/L: 12.8865

Surface and Volume Properties
Accessible surface: 359.189	Positive charged surface: 147.079	Negative charged surface: 212.11	Volume: 158.25
Hydrophobic surface: 228.192	Hydrophilic surface: 130.997

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:

MMs02368627
NCID-ZINC01763640