MMsINC Database Search


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

MMsINC code: MMs01076641

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₃S₂

SMILES:

Clc1sc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C16H13ClN4O3S2/c1-10-8-9-18-16(19-10)21-26(23,24)12-4-2-11(3-5-12)20-15(22)13-6-7-14(17)25-13/h2-9H,1H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9975 kcal/mol

Physical Properties
Molecular Weight: 408.89 g/mol	logS: -5.68692	SlogP: 3.55302	Reactive groups: 0

Topological Properties
Globularity: 0.0739446	Sterimol/B1: 2.4574	Sterimol/B2: 2.50371	Sterimol/B3: 5.5159
Sterimol/B4: 8.60476	Sterimol/L: 18.3559

Surface and Volume Properties
Accessible surface: 621.214	Positive charged surface: 282.66	Negative charged surface: 338.554	Volume: 330.75
Hydrophobic surface: 474.534	Hydrophilic surface: 146.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.