MMsINC Database Search


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

MMsINC code: MMs03161515

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccccc1)C(=O)NC(CC)C

InChI:

InChI=1/C17H19ClN2O3S/c1-3-12(2)19-17(21)13-9-10-15(18)16(11-13)24(22,23)20-14-7-5-4-6-8-14/h4-12,20H,3H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8303 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.78333	SlogP: 3.6691	Reactive groups: 0

Topological Properties
Globularity: 0.104485	Sterimol/B1: 4.11749	Sterimol/B2: 4.32476	Sterimol/B3: 4.49967
Sterimol/B4: 6.32671	Sterimol/L: 14.6167

Surface and Volume Properties
Accessible surface: 592.167	Positive charged surface: 313.761	Negative charged surface: 278.406	Volume: 325.375
Hydrophobic surface: 444.128	Hydrophilic surface: 148.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.