MMsINC Database Search


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MMsINC code: MMs00921427

Type: Ionized
Formula: C₁₃H₁₁O₄S-

SMILES:

S(=O)(Cc1oc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H12O4S/c1-9-2-5-11(6-3-9)18(16)8-10-4-7-12(17-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5231 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -4.05121	SlogP: 1.52572	Reactive groups: 0

Topological Properties
Globularity: 0.024979	Sterimol/B1: 2.20452	Sterimol/B2: 3.76935	Sterimol/B3: 4.0756
Sterimol/B4: 4.4581	Sterimol/L: 16.167

Surface and Volume Properties
Accessible surface: 481.424	Positive charged surface: 239.997	Negative charged surface: 241.428	Volume: 234
Hydrophobic surface: 325.073	Hydrophilic surface: 156.351

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

search links for this molecule:

Parent related molecule:

MMs00921426
CHEMDIV-ZINC03913567