MMsINC Database Search


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MMsINC code: MMs02333247

Type: Ionized
Formula: C₁₀H₁₁O₄S-

SMILES:

S(=O)(=O)(Cc1ccccc1)C(C(=O)[O-])C

InChI:

InChI=1/C10H12O4S/c1-8(10(11)12)15(13,14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6518 kcal/mol

Physical Properties
Molecular Weight: 227.26 g/mol	logS: -2.05311	SlogP: 0.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0869741	Sterimol/B1: 2.55772	Sterimol/B2: 2.60281	Sterimol/B3: 4.15475
Sterimol/B4: 5.04865	Sterimol/L: 12.4355

Surface and Volume Properties
Accessible surface: 409.486	Positive charged surface: 197.087	Negative charged surface: 212.398	Volume: 197.625
Hydrophobic surface: 266.164	Hydrophilic surface: 143.322

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

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:

MMs02333246
NCID-ZINC01704442