MMsINC Database Search


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MMsINC code: MMs02491267

Type: Neutral
Formula: C₁₆H₁₄O₂S

SMILES:

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

InChI:

InChI=1/C16H14O2S/c1-12-7-9-14(10-8-12)19-15(11-16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4581 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -5.21531	SlogP: 4.21282	Reactive groups: 0

Topological Properties
Globularity: 0.16015	Sterimol/B1: 2.42241	Sterimol/B2: 4.94099	Sterimol/B3: 5.33053
Sterimol/B4: 6.72765	Sterimol/L: 12.0381

Surface and Volume Properties
Accessible surface: 494.427	Positive charged surface: 264.637	Negative charged surface: 229.79	Volume: 261.625
Hydrophobic surface: 379.326	Hydrophilic surface: 115.101

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

MMs02491268
NCID-ZINC05732001