MMsINC Database Search


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

MMsINC code: MMs00527783

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C18H19ClN2O3S/c19-16-5-1-13(2-6-16)9-10-21-25(23,24)17-7-3-14(4-8-17)15-11-18(22)20-12-15/h1-8,15,21H,9-12H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6293 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -3.89944	SlogP: 2.46447	Reactive groups: 0

Topological Properties
Globularity: 0.0798242	Sterimol/B1: 3.05853	Sterimol/B2: 4.32411	Sterimol/B3: 5.92873
Sterimol/B4: 6.70747	Sterimol/L: 16.2908

Surface and Volume Properties
Accessible surface: 624.138	Positive charged surface: 326.391	Negative charged surface: 297.747	Volume: 334.5
Hydrophobic surface: 455.304	Hydrophilic surface: 168.834

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.