MMsINC Database Search


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

MMsINC code: MMs00746918

Type: Neutral
Formula: C₁₄H₂₀ClNO₂S

SMILES:

Clc1ccc(OCC(=O)NCCSC(C)(C)C)cc1

InChI:

InChI=1/C14H20ClNO2S/c1-14(2,3)19-9-8-16-13(17)10-18-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2864 kcal/mol

Physical Properties
Molecular Weight: 301.838 g/mol	logS: -4.31563	SlogP: 3.3667	Reactive groups: 0

Topological Properties
Globularity: 0.0257999	Sterimol/B1: 2.3754	Sterimol/B2: 3.20574	Sterimol/B3: 4.83441
Sterimol/B4: 4.87384	Sterimol/L: 19.8379

Surface and Volume Properties
Accessible surface: 579.243	Positive charged surface: 325.119	Negative charged surface: 254.125	Volume: 290.75
Hydrophobic surface: 437.986	Hydrophilic surface: 141.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.