MMsINC Database Search


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MMsINC code: MMs02368951

Type: Neutral
Formula: C₁₄H₁₄O₃S

SMILES:

S1C(=O)/C(/C=C1CC)=C/c1cccc(OC)c1O

InChI:

InChI=1/C14H14O3S/c1-3-11-8-10(14(16)18-11)7-9-5-4-6-12(17-2)13(9)15/h4-8,15H,3H2,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8542 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -3.2751	SlogP: 3.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0403161	Sterimol/B1: 2.43174	Sterimol/B2: 3.49441	Sterimol/B3: 3.72017
Sterimol/B4: 4.92845	Sterimol/L: 16.1866

Surface and Volume Properties
Accessible surface: 485.508	Positive charged surface: 304.556	Negative charged surface: 180.952	Volume: 244.75
Hydrophobic surface: 339.48	Hydrophilic surface: 146.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.