MMsINC Database Search


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MMsINC code: MMs02311119

Type: Neutral
Formula: C₁₄H₁₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6702 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.79275	SlogP: 2.52602	Reactive groups: 0

Topological Properties
Globularity: 0.126805	Sterimol/B1: 2.38956	Sterimol/B2: 3.40853	Sterimol/B3: 5.24221
Sterimol/B4: 5.79274	Sterimol/L: 14.0539

Surface and Volume Properties
Accessible surface: 480.608	Positive charged surface: 230.19	Negative charged surface: 250.418	Volume: 244.375
Hydrophobic surface: 328.317	Hydrophilic surface: 152.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02311120
NCID-ZINC01675841