MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00294701

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?/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7328 kcal/mol

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

Topological Properties
Globularity: 0.209531	Sterimol/B1: 2.88414	Sterimol/B2: 3.07475	Sterimol/B3: 4.57966
Sterimol/B4: 7.36002	Sterimol/L: 11.9745

Surface and Volume Properties
Accessible surface: 483.62	Positive charged surface: 232.725	Negative charged surface: 250.894	Volume: 257.625
Hydrophobic surface: 418.171	Hydrophilic surface: 65.449

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.