MMsINC Database Search


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MMsINC code: MMs02311120

Type: Ionized
Formula: C₁₄H₁₁O₄S-

SMILES:

S(=O)(=O)(c1cc(ccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H12O4S/c1-10-5-7-12(8-6-10)19(17,18)13-4-2-3-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9486 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -4.0532	SlogP: 1.19132	Reactive groups: 0

Topological Properties
Globularity: 0.118675	Sterimol/B1: 2.28769	Sterimol/B2: 4.07358	Sterimol/B3: 5.0492
Sterimol/B4: 5.64648	Sterimol/L: 14.0731

Surface and Volume Properties
Accessible surface: 479.268	Positive charged surface: 202.111	Negative charged surface: 277.157	Volume: 245.125
Hydrophobic surface: 332.782	Hydrophilic surface: 146.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02311119
NCID-ZINC01675841