MMsINC Database Search


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MMsINC code: MMs00983451

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₂S

SMILES:

Clc1ccc(nc1)NC(=O)c1sc-2c(c1)COc1c-2cccc1

InChI:

InChI=1/C17H11ClN2O2S/c18-11-5-6-15(19-8-11)20-17(21)14-7-10-9-22-13-4-2-1-3-12(13)16(10)23-14/h1-8H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6383 kcal/mol

Physical Properties
Molecular Weight: 342.806 g/mol	logS: -5.51691	SlogP: 4.8746	Reactive groups: 0

Topological Properties
Globularity: 0.00423448	Sterimol/B1: 2.44762	Sterimol/B2: 2.5141	Sterimol/B3: 2.59041
Sterimol/B4: 6.94075	Sterimol/L: 19.0604

Surface and Volume Properties
Accessible surface: 558.597	Positive charged surface: 280.164	Negative charged surface: 278.432	Volume: 293.125
Hydrophobic surface: 474.88	Hydrophilic surface: 83.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.