MMsINC Database Search


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MMsINC code: MMs01591005

Type: Neutral
Formula: C₁₆H₁₄O₂S

SMILES:

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

InChI:

InChI=1/C16H14O2S/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11,17H,1H3/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1611 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -4.62296	SlogP: 4.0102	Reactive groups: 1

Topological Properties
Globularity: 0.0039811	Sterimol/B1: 2.12449	Sterimol/B2: 2.36376	Sterimol/B3: 2.38576
Sterimol/B4: 6.85008	Sterimol/L: 16.3038

Surface and Volume Properties
Accessible surface: 513.918	Positive charged surface: 250.865	Negative charged surface: 263.053	Volume: 262.875
Hydrophobic surface: 384.476	Hydrophilic surface: 129.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.