MMsINC Database Search


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

MMsINC code: MMs00863616

Type: Neutral
Formula: C₁₈H₂₀ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Oc2ccccc2)cc1

InChI:

InChI=1/C18H20ClNO3S/c19-14-10-12-16(13-11-14)24(21,22)20-17-8-4-5-9-18(17)23-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18,20H,4-5,8-9H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0774 kcal/mol

Physical Properties
Molecular Weight: 365.881 g/mol	logS: -4.75779	SlogP: 4.0085	Reactive groups: 0

Topological Properties
Globularity: 0.169295	Sterimol/B1: 2.4934	Sterimol/B2: 3.85178	Sterimol/B3: 4.07208
Sterimol/B4: 9.9594	Sterimol/L: 12.8937

Surface and Volume Properties
Accessible surface: 565.896	Positive charged surface: 285.901	Negative charged surface: 279.995	Volume: 326.75
Hydrophobic surface: 501.03	Hydrophilic surface: 64.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.