MMsINC Database Search


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MMsINC code: MMs01661991

Type: Neutral
Formula: C₂₀H₁₅ClO₂S

SMILES:

Clc1sc(cc1)C(=O)\C=C\c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H15ClO2S/c21-20-13-12-19(24-20)18(22)11-8-15-6-9-17(10-7-15)23-14-16-4-2-1-3-5-16/h1-13H,14H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0043 kcal/mol

Physical Properties
Molecular Weight: 354.857 g/mol	logS: -6.63401	SlogP: 6.143	Reactive groups: 1

Topological Properties
Globularity: 0.0246021	Sterimol/B1: 3.61719	Sterimol/B2: 3.61797	Sterimol/B3: 5.41992
Sterimol/B4: 5.74647	Sterimol/L: 20.5743

Surface and Volume Properties
Accessible surface: 634.584	Positive charged surface: 266.265	Negative charged surface: 368.319	Volume: 331
Hydrophobic surface: 588.05	Hydrophilic surface: 46.534

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

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Ions/Tautomers related molecules: no related molecules available.