MMsINC Database Search


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

MMsINC code: MMs00562533

Type: Neutral
Formula: C₁₇H₁₈ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)NC(CC(O)=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C17H18ClNO5S/c1-2-24-14-7-3-12(4-8-14)16(11-17(20)21)19-25(22,23)15-9-5-13(18)6-10-15/h3-10,16,19H,2,11H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9553 kcal/mol

Physical Properties
Molecular Weight: 383.852 g/mol	logS: -3.9804	SlogP: 3.3285	Reactive groups: 0

Topological Properties
Globularity: 0.164138	Sterimol/B1: 4.11114	Sterimol/B2: 4.51536	Sterimol/B3: 5.08986
Sterimol/B4: 8.11729	Sterimol/L: 15.0614

Surface and Volume Properties
Accessible surface: 607.445	Positive charged surface: 311.838	Negative charged surface: 295.607	Volume: 329.75
Hydrophobic surface: 426.308	Hydrophilic surface: 181.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00562534
CHEMBLOCK-ZINC04618990