MMsINC Database Search


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

MMsINC code: MMs01589456

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1NC(=O)CN(S(=O)(=O)c1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C17H17ClN2O4S/c1-12(21)13-7-9-14(10-8-13)25(23,24)20(2)11-17(22)19-16-6-4-3-5-15(16)18/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4875 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -4.34143	SlogP: 2.8018	Reactive groups: 0

Topological Properties
Globularity: 0.173976	Sterimol/B1: 2.66272	Sterimol/B2: 3.34966	Sterimol/B3: 4.59891
Sterimol/B4: 9.11752	Sterimol/L: 13.6024

Surface and Volume Properties
Accessible surface: 589.131	Positive charged surface: 311.901	Negative charged surface: 277.231	Volume: 329.25
Hydrophobic surface: 468.1	Hydrophilic surface: 121.031

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.