MMsINC Database Search


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

MMsINC code: MMs00171121

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H13ClN2O4S/c17-12-7-5-11(6-8-12)9-18-15(20)10-19-16(21)13-3-1-2-4-14(13)24(19,22)23/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.426 kcal/mol

Physical Properties
Molecular Weight: 364.809 g/mol	logS: -4.50123	SlogP: 2.0673	Reactive groups: 0

Topological Properties
Globularity: 0.0337938	Sterimol/B1: 2.75595	Sterimol/B2: 2.97271	Sterimol/B3: 3.95388
Sterimol/B4: 5.18634	Sterimol/L: 19.4733

Surface and Volume Properties
Accessible surface: 588.694	Positive charged surface: 267.82	Negative charged surface: 320.874	Volume: 301.25
Hydrophobic surface: 437.37	Hydrophilic surface: 151.324

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.