MMsINC Database Search


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

MMsINC code: MMs00582047

Type: Neutral
Formula: C₁₅H₂₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2C)cc1OCC

InChI:

InChI=1/C15H22ClNO3S/c1-3-20-15-10-12(8-9-13(15)16)21(18,19)17-14-7-5-4-6-11(14)2/h8-11,14,17H,3-7H2,1-2H3/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0425 kcal/mol

Physical Properties
Molecular Weight: 331.864 g/mol	logS: -4.00765	SlogP: 3.5957	Reactive groups: 0

Topological Properties
Globularity: 0.149272	Sterimol/B1: 2.51053	Sterimol/B2: 3.82724	Sterimol/B3: 5.99809
Sterimol/B4: 6.03332	Sterimol/L: 14.883

Surface and Volume Properties
Accessible surface: 554.42	Positive charged surface: 334.713	Negative charged surface: 219.707	Volume: 302
Hydrophobic surface: 438.414	Hydrophilic surface: 116.006

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.