MMsINC Database Search


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MMsINC code: MMs00988680

Type: Neutral
Formula: C₁₅H₁₁ClFNO₂S

SMILES:

Clc1sc2cc(n(c2c1)Cc1ccccc1F)C(OC)=O

InChI:

InChI=1/C15H11ClFNO2S/c1-20-15(19)12-6-13-11(7-14(16)21-13)18(12)8-9-4-2-3-5-10(9)17/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6562 kcal/mol

Physical Properties
Molecular Weight: 323.775 g/mol	logS: -4.83442	SlogP: 4.5966	Reactive groups: 0

Topological Properties
Globularity: 0.134996	Sterimol/B1: 3.15565	Sterimol/B2: 3.42624	Sterimol/B3: 3.81508
Sterimol/B4: 7.61489	Sterimol/L: 13.6448

Surface and Volume Properties
Accessible surface: 500.628	Positive charged surface: 231.449	Negative charged surface: 269.179	Volume: 275
Hydrophobic surface: 450.094	Hydrophilic surface: 50.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.