MMsINC Database Search


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MMsINC code: MMs02914379

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1cccc(NS(=O)(=O)c2ccc(cc2)C)c1C

InChI:

InChI=1/C14H14ClNO2S/c1-10-6-8-12(9-7-10)19(17,18)16-14-5-3-4-13(15)11(14)2/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8339 kcal/mol

Physical Properties
Molecular Weight: 295.79 g/mol	logS: -4.4154	SlogP: 3.75764	Reactive groups: 0

Topological Properties
Globularity: 0.277724	Sterimol/B1: 3.46296	Sterimol/B2: 3.7075	Sterimol/B3: 5.73509
Sterimol/B4: 6.08742	Sterimol/L: 12.5233

Surface and Volume Properties
Accessible surface: 485.502	Positive charged surface: 229.494	Negative charged surface: 256.007	Volume: 262
Hydrophobic surface: 410.117	Hydrophilic surface: 75.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.