MMsINC Database Search


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

MMsINC code: MMs00593073

Type: Neutral
Formula: C₁₇H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc(C)c(n1)-c1ccccc1

InChI:

InChI=1/C17H13ClN2OS/c1-11-15(12-5-3-2-4-6-12)19-17(22-11)20-16(21)13-7-9-14(18)10-8-13/h2-10H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8779 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -6.2691	SlogP: 5.02422	Reactive groups: 0

Topological Properties
Globularity: 0.0122739	Sterimol/B1: 2.34068	Sterimol/B2: 2.34305	Sterimol/B3: 3.09337
Sterimol/B4: 7.37176	Sterimol/L: 18.3866

Surface and Volume Properties
Accessible surface: 557.745	Positive charged surface: 258.663	Negative charged surface: 299.082	Volume: 295
Hydrophobic surface: 497.578	Hydrophilic surface: 60.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.