MMsINC Database Search


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MMsINC code: MMs02443954

Type: Neutral
Formula: C₁₇H₁₇ClO₃S

SMILES:

Clc1ccc(S(=O)(=O)C\C=C/COc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H17ClO3S/c1-14-4-8-16(9-5-14)21-12-2-3-13-22(19,20)17-10-6-15(18)7-11-17/h2-11H,12-13H2,1H3/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2402 kcal/mol

Physical Properties
Molecular Weight: 336.839 g/mol	logS: -5.08432	SlogP: 4.05732	Reactive groups: 0

Topological Properties
Globularity: 0.0530827	Sterimol/B1: 3.06432	Sterimol/B2: 3.83392	Sterimol/B3: 4.11175
Sterimol/B4: 7.92568	Sterimol/L: 15.9327

Surface and Volume Properties
Accessible surface: 584.332	Positive charged surface: 283.483	Negative charged surface: 300.85	Volume: 308.25
Hydrophobic surface: 495.682	Hydrophilic surface: 88.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.