MMsINC Database Search


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MMsINC code: MMs01505400

Type: Neutral
Formula: C₁₄H₁₂ClNO₃S

SMILES:

Clc1ccc(NC(=O)c2ccc(S(=O)(=O)C)cc2)cc1

InChI:

InChI=1/C14H12ClNO3S/c1-20(18,19)13-8-2-10(3-9-13)14(17)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7272 kcal/mol

Physical Properties
Molecular Weight: 309.773 g/mol	logS: -4.22985	SlogP: 2.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0309724	Sterimol/B1: 2.26065	Sterimol/B2: 3.19468	Sterimol/B3: 4.42601
Sterimol/B4: 4.5879	Sterimol/L: 17.7245

Surface and Volume Properties
Accessible surface: 510.982	Positive charged surface: 220.287	Negative charged surface: 290.695	Volume: 264
Hydrophobic surface: 406.154	Hydrophilic surface: 104.828

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.