MMsINC Database Search


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MMsINC code: MMs02602240

Type: Neutral
Formula: C₁₆H₁₆ClNO₃S

SMILES:

Clc1ccccc1CS(=O)(=O)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H16ClNO3S/c1-12-5-4-7-14(9-12)18-16(19)11-22(20,21)10-13-6-2-3-8-15(13)17/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)=64.5914 kcal/mol

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

Topological Properties
Globularity: 0.0423887	Sterimol/B1: 2.62716	Sterimol/B2: 3.3671	Sterimol/B3: 4.76113
Sterimol/B4: 5.42217	Sterimol/L: 18.2528

Surface and Volume Properties
Accessible surface: 564.104	Positive charged surface: 296.306	Negative charged surface: 267.797	Volume: 299
Hydrophobic surface: 480.081	Hydrophilic surface: 84.023

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.