MMsINC Database Search


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MMsINC code: MMs02602024

Type: Neutral
Formula: C₁₆H₁₆ClNO₃S

SMILES:

Clc1ccc(NC(=O)CS(=O)(=O)Cc2cc(ccc2)C)cc1

InChI:

InChI=1/C16H16ClNO3S/c1-12-3-2-4-13(9-12)10-22(20,21)11-16(19)18-15-7-5-14(17)6-8-15/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)=64.5413 kcal/mol

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

Topological Properties
Globularity: 0.0505235	Sterimol/B1: 2.45426	Sterimol/B2: 2.66457	Sterimol/B3: 4.72583
Sterimol/B4: 5.58334	Sterimol/L: 18.4231

Surface and Volume Properties
Accessible surface: 578.269	Positive charged surface: 292.77	Negative charged surface: 285.499	Volume: 297.5
Hydrophobic surface: 488.843	Hydrophilic surface: 89.426

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.