MMsINC Database Search


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MMsINC code: MMs00981175

Type: Neutral
Formula: C₁₆H₁₃ClFN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nn(S(=O)(=O)c2cc(C)c(F)cc2)c(N)c1

InChI:

InChI=1/C16H13ClFN3O2S/c1-10-8-13(6-7-14(10)18)24(22,23)21-16(19)9-15(20-21)11-2-4-12(17)5-3-11/h2-9H,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.946 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -5.37894	SlogP: 3.47022	Reactive groups: 0

Topological Properties
Globularity: 0.0848191	Sterimol/B1: 1.97197	Sterimol/B2: 3.23155	Sterimol/B3: 4.89992
Sterimol/B4: 8.42452	Sterimol/L: 15.8938

Surface and Volume Properties
Accessible surface: 569.477	Positive charged surface: 244.924	Negative charged surface: 324.553	Volume: 300.75
Hydrophobic surface: 450.316	Hydrophilic surface: 119.161

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.