MMsINC Database Search


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

MMsINC code: MMs02056563

Type: Neutral
Formula: C₁₄H₁₈ClNO₄S

SMILES:

Clc1ccc(OCC(=O)N(C)C2(CCS(=O)(=O)C2)C)cc1

InChI:

InChI=1/C14H18ClNO4S/c1-14(7-8-21(18,19)10-14)16(2)13(17)9-20-12-5-3-11(15)4-6-12/h3-6H,7-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8583 kcal/mol

Physical Properties
Molecular Weight: 331.82 g/mol	logS: -3.02512	SlogP: 1.7544	Reactive groups: 0

Topological Properties
Globularity: 0.080282	Sterimol/B1: 2.3906	Sterimol/B2: 2.7307	Sterimol/B3: 5.03314
Sterimol/B4: 5.82535	Sterimol/L: 17.2001

Surface and Volume Properties
Accessible surface: 532.39	Positive charged surface: 276.284	Negative charged surface: 256.106	Volume: 285.125
Hydrophobic surface: 421.747	Hydrophilic surface: 110.643

Pharmacophoric Properties
Hydrogen bond donors: 0	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.