MMsINC Database Search


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MMsINC code: MMs01037088

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H20ClFN2O2S/c19-13-5-11-16(12-6-13)25(23,24)22-18-4-2-1-3-17(18)21-15-9-7-14(20)8-10-15/h5-12,17-18,21-22H,1-4H2/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1061 kcal/mol

Physical Properties
Molecular Weight: 382.887 g/mol	logS: -4.79885	SlogP: 4.1807	Reactive groups: 0

Topological Properties
Globularity: 0.180138	Sterimol/B1: 3.26544	Sterimol/B2: 3.63838	Sterimol/B3: 4.71353
Sterimol/B4: 9.01312	Sterimol/L: 12.6721

Surface and Volume Properties
Accessible surface: 576.618	Positive charged surface: 281.342	Negative charged surface: 295.276	Volume: 334.125
Hydrophobic surface: 509.698	Hydrophilic surface: 66.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.