MMsINC Database Search


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MMsINC code: MMs01228209

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9779 kcal/mol

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

Topological Properties
Globularity: 0.315516	Sterimol/B1: 3.53351	Sterimol/B2: 4.18394	Sterimol/B3: 4.24121
Sterimol/B4: 6.21771	Sterimol/L: 12.4857

Surface and Volume Properties
Accessible surface: 482.988	Positive charged surface: 218.369	Negative charged surface: 264.619	Volume: 260.5
Hydrophobic surface: 408.531	Hydrophilic surface: 74.457

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.