MMsINC Database Search


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MMsINC code: MMs02160740

Type: Neutral
Formula: C₁₇H₁₅ClO₃S

SMILES:

Clc1ccccc1C(SCC(O)=O)CC(=O)c1ccccc1

InChI:

InChI=1/C17H15ClO3S/c18-14-9-5-4-8-13(14)16(22-11-17(20)21)10-15(19)12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4392 kcal/mol

Physical Properties
Molecular Weight: 334.823 g/mol	logS: -5.06162	SlogP: 4.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0826157	Sterimol/B1: 3.19184	Sterimol/B2: 5.00531	Sterimol/B3: 5.13703
Sterimol/B4: 6.2356	Sterimol/L: 14.4088

Surface and Volume Properties
Accessible surface: 557.613	Positive charged surface: 276.912	Negative charged surface: 280.701	Volume: 302.125
Hydrophobic surface: 419.017	Hydrophilic surface: 138.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02160741
MAYBRIDGE-ZINC03126292