MMsINC Database Search


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MMsINC code: MMs02998532

Type: Neutral
Formula: C₁₅H₁₄O₄S

SMILES:

S(=O)(=O)(C(C(O)=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14O4S/c1-11-7-9-13(10-8-11)20(18,19)14(15(16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3624 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.76323	SlogP: 2.69012	Reactive groups: 0

Topological Properties
Globularity: 0.0645419	Sterimol/B1: 3.64454	Sterimol/B2: 3.68715	Sterimol/B3: 3.9407
Sterimol/B4: 4.41572	Sterimol/L: 15.5743

Surface and Volume Properties
Accessible surface: 494.972	Positive charged surface: 250.028	Negative charged surface: 244.944	Volume: 258.25
Hydrophobic surface: 376.221	Hydrophilic surface: 118.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02998533
PUBCHEM-ZINC03130540