MMsINC Database Search


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

MMsINC code: MMs02058605

Type: Neutral
Formula: C₁₉H₁₆ClNO₃S₂

SMILES:

Clc1cc(ccc1)C(=O)NCC(S(=O)(=O)c1ccccc1)c1sccc1

InChI:

InChI=1/C19H16ClNO3S2/c20-15-7-4-6-14(12-15)19(22)21-13-18(17-10-5-11-25-17)26(23,24)16-8-2-1-3-9-16/h1-12,18H,13H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3741 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -5.7749	SlogP: 4.442	Reactive groups: 0

Topological Properties
Globularity: 0.0508794	Sterimol/B1: 2.74993	Sterimol/B2: 3.68644	Sterimol/B3: 4.06976
Sterimol/B4: 8.17589	Sterimol/L: 16.0972

Surface and Volume Properties
Accessible surface: 616.621	Positive charged surface: 273.153	Negative charged surface: 343.468	Volume: 349
Hydrophobic surface: 540.146	Hydrophilic surface: 76.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.