MMsINC Database Search


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MMsINC code: MMs01760641

Type: Neutral
Formula: C₁₈H₁₇ClFN₃O₃S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(S(=O)(=O)c1ccc(F)cc1)C(C)C

InChI:

InChI=1/C18H17ClFN3O3S/c1-12(2)23(27(24,25)16-9-7-15(20)8-10-16)11-17-21-18(22-26-17)13-3-5-14(19)6-4-13/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4804 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.54888	SlogP: 4.3948	Reactive groups: 0

Topological Properties
Globularity: 0.0567654	Sterimol/B1: 2.49054	Sterimol/B2: 3.52919	Sterimol/B3: 4.04406
Sterimol/B4: 7.73369	Sterimol/L: 18.7177

Surface and Volume Properties
Accessible surface: 609.749	Positive charged surface: 276.856	Negative charged surface: 332.893	Volume: 345.75
Hydrophobic surface: 485.043	Hydrophilic surface: 124.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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.