MMsINC Database Search


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

MMsINC code: MMs00347906

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃S

SMILES:

Clc1cc(NC(=O)c2ccc(NC(=O)c3sccc3)cc2)c(O)cc1

InChI:

InChI=1/C18H13ClN2O3S/c19-12-5-8-15(22)14(10-12)21-17(23)11-3-6-13(7-4-11)20-18(24)16-2-1-9-25-16/h1-10,22H,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4111 kcal/mol

Physical Properties
Molecular Weight: 372.832 g/mol	logS: -5.50387	SlogP: 4.6117	Reactive groups: 0

Topological Properties
Globularity: 0.00724905	Sterimol/B1: 2.22559	Sterimol/B2: 3.02712	Sterimol/B3: 4.6667
Sterimol/B4: 4.76189	Sterimol/L: 20.0285

Surface and Volume Properties
Accessible surface: 600.358	Positive charged surface: 266.116	Negative charged surface: 334.241	Volume: 319.875
Hydrophobic surface: 480.813	Hydrophilic surface: 119.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.