MMsINC Database Search


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MMsINC code: MMs00074960

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.43 kcal/mol

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

Topological Properties
Globularity: 0.290435	Sterimol/B1: 2.20453	Sterimol/B2: 4.22221	Sterimol/B3: 4.98459
Sterimol/B4: 7.56989	Sterimol/L: 11.8512

Surface and Volume Properties
Accessible surface: 485.686	Positive charged surface: 218.702	Negative charged surface: 266.984	Volume: 261
Hydrophobic surface: 411.21	Hydrophilic surface: 74.476

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.