MMsINC Database Search


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MMsINC code: MMs00834640

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8089 kcal/mol

Physical Properties
Molecular Weight: 295.79 g/mol	logS: -4.72885	SlogP: 3.75764	Reactive groups: 0

Topological Properties
Globularity: 0.230271	Sterimol/B1: 2.9272	Sterimol/B2: 4.94797	Sterimol/B3: 4.96051
Sterimol/B4: 5.51559	Sterimol/L: 12.5848

Surface and Volume Properties
Accessible surface: 495.986	Positive charged surface: 230.593	Negative charged surface: 265.393	Volume: 262
Hydrophobic surface: 414.888	Hydrophilic surface: 81.098

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.