MMsINC Database Search


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

MMsINC code: MMs00892804

Type: Neutral
Formula: C₁₆H₁₅ClFNO₃S

SMILES:

Clc1cc(NC(=O)CCS(=O)(=O)c2ccc(cc2)C)ccc1F

InChI:

InChI=1/C16H15ClFNO3S/c1-11-2-5-13(6-3-11)23(21,22)9-8-16(20)19-12-4-7-15(18)14(17)10-12/h2-7,10H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2811 kcal/mol

Physical Properties
Molecular Weight: 355.817 g/mol	logS: -4.90711	SlogP: 3.59002	Reactive groups: 0

Topological Properties
Globularity: 0.0474863	Sterimol/B1: 2.95631	Sterimol/B2: 3.41617	Sterimol/B3: 4.03861
Sterimol/B4: 6.15598	Sterimol/L: 19.2064

Surface and Volume Properties
Accessible surface: 589.622	Positive charged surface: 275.583	Negative charged surface: 314.039	Volume: 300.625
Hydrophobic surface: 490.041	Hydrophilic surface: 99.581

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.