MMsINC Database Search


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MMsINC code: MMs01870142

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O₂S

SMILES:

Clc1cc(NC(=O)CSc2oc3c(n2)cccc3)ccc1F

InChI:

InChI=1/C15H10ClFN2O2S/c16-10-7-9(5-6-11(10)17)18-14(20)8-22-15-19-12-3-1-2-4-13(12)21-15/h1-7H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1277 kcal/mol

Physical Properties
Molecular Weight: 336.774 g/mol	logS: -6.66373	SlogP: 4.3511	Reactive groups: 0

Topological Properties
Globularity: 0.00865473	Sterimol/B1: 2.67685	Sterimol/B2: 2.90238	Sterimol/B3: 3.73521
Sterimol/B4: 4.43168	Sterimol/L: 18.806

Surface and Volume Properties
Accessible surface: 560.387	Positive charged surface: 256.564	Negative charged surface: 303.824	Volume: 275.375
Hydrophobic surface: 432.704	Hydrophilic surface: 127.683

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.