MMsINC Database Search


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MMsINC code: MMs01591763

Type: Neutral
Formula: C₁₈H₁₄O₂S

SMILES:

S(C)c1ccc(cc1)\C=C\C(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C18H14O2S/c1-21-15-9-6-13(7-10-15)8-11-16(19)18-12-14-4-2-3-5-17(14)20-18/h2-12H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4511 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -6.58316	SlogP: 5.0508	Reactive groups: 1

Topological Properties
Globularity: 0.00223255	Sterimol/B1: 2.14467	Sterimol/B2: 2.37443	Sterimol/B3: 2.37557
Sterimol/B4: 7.29866	Sterimol/L: 17.8045

Surface and Volume Properties
Accessible surface: 550.887	Positive charged surface: 268.872	Negative charged surface: 276.327	Volume: 286.625
Hydrophobic surface: 465.117	Hydrophilic surface: 85.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.