MMsINC Database Search


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

MMsINC code: MMs02141935

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2nccc(c2)CC)ccc1C

InChI:

InChI=1/C14H15ClN2O2S/c1-3-11-6-7-16-14(8-11)17-20(18,19)12-5-4-10(2)13(15)9-12/h4-9H,3H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.596 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -3.98374	SlogP: 3.40659	Reactive groups: 0

Topological Properties
Globularity: 0.0982488	Sterimol/B1: 3.23022	Sterimol/B2: 4.28976	Sterimol/B3: 4.50605
Sterimol/B4: 5.72644	Sterimol/L: 15.2887

Surface and Volume Properties
Accessible surface: 518.849	Positive charged surface: 274.374	Negative charged surface: 244.475	Volume: 274
Hydrophobic surface: 404.351	Hydrophilic surface: 114.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.