MMsINC Database Search


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

MMsINC code: MMs02783333

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H25ClN2O4S/c1-17-4-11-22(12-5-17)32(29,30)27(23-13-8-20(25)14-18(23)2)16-24(28)26-15-19-6-9-21(31-3)10-7-19/h4-14H,15-16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.441 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -6.48183	SlogP: 4.74354	Reactive groups: 0

Topological Properties
Globularity: 0.0736959	Sterimol/B1: 2.255	Sterimol/B2: 3.07513	Sterimol/B3: 5.36153
Sterimol/B4: 11.033	Sterimol/L: 20.0527

Surface and Volume Properties
Accessible surface: 742.308	Positive charged surface: 427.549	Negative charged surface: 314.759	Volume: 433.125
Hydrophobic surface: 644.066	Hydrophilic surface: 98.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.