MMsINC Database Search


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MMsINC code: MMs00294702

Type: Neutral
Formula: C₁₄H₁₂ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CC2c2ccccc2)cc1

InChI:

InChI=1/C14H12ClNO2S/c15-12-6-8-13(9-7-12)19(17,18)16-10-14(16)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-,16?/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.495 kcal/mol

Physical Properties
Molecular Weight: 293.774 g/mol	logS: -3.94947	SlogP: 3.1811	Reactive groups: 1

Topological Properties
Globularity: 0.0754477	Sterimol/B1: 3.36469	Sterimol/B2: 3.69533	Sterimol/B3: 4.19977
Sterimol/B4: 4.46197	Sterimol/L: 16.0246

Surface and Volume Properties
Accessible surface: 506.462	Positive charged surface: 235.137	Negative charged surface: 271.324	Volume: 258.5
Hydrophobic surface: 449.271	Hydrophilic surface: 57.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.