MMsINC Database Search


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

MMsINC code: MMs00182226

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(OC)=O)ccc1C

InChI:

InChI=1/C17H18ClNO4S/c1-12-4-8-15(9-5-12)24(21,22)19(11-17(20)23-3)14-7-6-13(2)16(18)10-14/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4542 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -4.89915	SlogP: 3.32514	Reactive groups: 1

Topological Properties
Globularity: 0.112632	Sterimol/B1: 3.04206	Sterimol/B2: 4.87552	Sterimol/B3: 5.54268
Sterimol/B4: 7.54009	Sterimol/L: 14.1946

Surface and Volume Properties
Accessible surface: 595.175	Positive charged surface: 337.867	Negative charged surface: 257.308	Volume: 325.75
Hydrophobic surface: 515.208	Hydrophilic surface: 79.967

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

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.