MMsINC Database Search


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

MMsINC code: MMs02524752

Type: Neutral
Formula: C₁₄H₂₀ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)NCC2OCCC2)c(OCC)cc1C

InChI:

InChI=1/C14H20ClNO4S/c1-3-19-13-7-10(2)12(15)8-14(13)21(17,18)16-9-11-5-4-6-20-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6669 kcal/mol

Physical Properties
Molecular Weight: 333.836 g/mol	logS: -3.19023	SlogP: 2.50442	Reactive groups: 0

Topological Properties
Globularity: 0.0902727	Sterimol/B1: 2.55967	Sterimol/B2: 3.30551	Sterimol/B3: 4.63338
Sterimol/B4: 8.12639	Sterimol/L: 14.7169

Surface and Volume Properties
Accessible surface: 535.666	Positive charged surface: 314.317	Negative charged surface: 221.349	Volume: 292.375
Hydrophobic surface: 425.253	Hydrophilic surface: 110.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.