MMsINC Database Search


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MMsINC code: MMs01501307

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄S

SMILES:

Clc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1F

InChI:

InChI=1/C18H18ClFN2O4S/c19-16-12-14(6-7-17(16)20)26-13-18(23)21-8-10-22(11-9-21)27(24,25)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3632 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -4.38785	SlogP: 2.391	Reactive groups: 0

Topological Properties
Globularity: 0.0639394	Sterimol/B1: 2.33176	Sterimol/B2: 3.44916	Sterimol/B3: 5.73752
Sterimol/B4: 6.60279	Sterimol/L: 18.0697

Surface and Volume Properties
Accessible surface: 633.513	Positive charged surface: 321.551	Negative charged surface: 311.961	Volume: 345.75
Hydrophobic surface: 539.088	Hydrophilic surface: 94.425

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.