MMsINC Database Search


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MMsINC code: MMs02602086

Type: Neutral
Formula: C₁₆H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H16ClNO3S/c1-12-2-8-15(9-3-12)18-16(19)11-22(20,21)10-13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2179 kcal/mol

Physical Properties
Molecular Weight: 337.827 g/mol	logS: -4.67425	SlogP: 3.46832	Reactive groups: 0

Topological Properties
Globularity: 0.0393194	Sterimol/B1: 2.77448	Sterimol/B2: 3.44717	Sterimol/B3: 3.93148
Sterimol/B4: 5.22608	Sterimol/L: 19.3137

Surface and Volume Properties
Accessible surface: 581.688	Positive charged surface: 297.649	Negative charged surface: 284.039	Volume: 298.625
Hydrophobic surface: 491.08	Hydrophilic surface: 90.608

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.