MMsINC Database Search


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MMsINC code: MMs01503814

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H20ClFN2O3S/c1-3-22(4-2)26(24,25)15-9-10-17(19)16(11-15)18(23)21-12-13-5-7-14(20)8-6-13/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1037 kcal/mol

Physical Properties
Molecular Weight: 398.886 g/mol	logS: -4.89616	SlogP: 3.706	Reactive groups: 0

Topological Properties
Globularity: 0.0952905	Sterimol/B1: 2.22073	Sterimol/B2: 3.54656	Sterimol/B3: 5.57386
Sterimol/B4: 8.54411	Sterimol/L: 15.4359

Surface and Volume Properties
Accessible surface: 624.359	Positive charged surface: 326.483	Negative charged surface: 297.876	Volume: 349.75
Hydrophobic surface: 498.042	Hydrophilic surface: 126.317

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.