MMsINC Database Search


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MMsINC code: MMs01003102

Type: Neutral
Formula: C₁₆H₁₃ClFN₃O₃S

SMILES:

Clc1ccccc1-c1nc(on1)CCNS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C16H13ClFN3O3S/c17-14-4-2-1-3-13(14)16-20-15(24-21-16)9-10-19-25(22,23)12-7-5-11(18)6-8-12/h1-8,19H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7811 kcal/mol

Physical Properties
Molecular Weight: 381.815 g/mol	logS: -5.88035	SlogP: 3.05007	Reactive groups: 0

Topological Properties
Globularity: 0.0724921	Sterimol/B1: 2.65937	Sterimol/B2: 4.21668	Sterimol/B3: 5.28732
Sterimol/B4: 5.79215	Sterimol/L: 17.4186

Surface and Volume Properties
Accessible surface: 602.889	Positive charged surface: 274.646	Negative charged surface: 328.242	Volume: 311.125
Hydrophobic surface: 481.553	Hydrophilic surface: 121.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.