MMsINC Database Search


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

MMsINC code: MMs03639570

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NC(C(=O)NCc2ccccc2)CO)cc1

InChI:

InChI=1/C16H17ClN2O4S/c17-13-6-8-14(9-7-13)24(22,23)19-15(11-20)16(21)18-10-12-4-2-1-3-5-12/h1-9,15,19-20H,10-11H2,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0421 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -3.69508	SlogP: 1.562	Reactive groups: 0

Topological Properties
Globularity: 0.0962342	Sterimol/B1: 2.97825	Sterimol/B2: 4.41553	Sterimol/B3: 5.17757
Sterimol/B4: 7.03914	Sterimol/L: 14.9372

Surface and Volume Properties
Accessible surface: 610.271	Positive charged surface: 303.213	Negative charged surface: 307.057	Volume: 316.25
Hydrophobic surface: 454.286	Hydrophilic surface: 155.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.