MMsINC Database Search


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

MMsINC code: MMs00833538

Type: Neutral
Formula: C₁₆H₁₆ClNO₃S

SMILES:

Clc1cc(NC(=O)CCS(=O)(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H16ClNO3S/c1-12-5-7-15(8-6-12)22(20,21)10-9-16(19)18-14-4-2-3-13(17)11-14/h2-8,11H,9-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5244 kcal/mol

Physical Properties
Molecular Weight: 337.827 g/mol	logS: -4.61213	SlogP: 3.45092	Reactive groups: 0

Topological Properties
Globularity: 0.0476188	Sterimol/B1: 2.98852	Sterimol/B2: 3.41203	Sterimol/B3: 4.04486
Sterimol/B4: 6.1459	Sterimol/L: 19.2094

Surface and Volume Properties
Accessible surface: 584.986	Positive charged surface: 282.635	Negative charged surface: 302.352	Volume: 298.125
Hydrophobic surface: 485.405	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.