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ENAMINE-ZINC03261398

MMsINC code: MMs01336958

Type: Ionized
Formula: C₁₈H₂₁ClFN₂OS+

SMILES:

Clc1cc(F)ccc1C(=O)NC(C([NH+]1CCCC1)c1sccc1)C

InChI:

InChI=1/C18H20ClFN2OS/c1-12(21-18(23)14-7-6-13(20)11-15(14)19)17(16-5-4-10-24-16)22-8-2-3-9-22/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,21,23)/p+1/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1822 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.896 g/mol	logS: -4.88794	SlogP: 3.1744	Reactive groups: 0

Topological Properties
Globularity: 0.298045	Sterimol/B1: 2.33878	Sterimol/B2: 3.84151	Sterimol/B3: 7.09366
Sterimol/B4: 7.31484	Sterimol/L: 14.1341

Surface and Volume Properties
Accessible surface: 572.983	Positive charged surface: 334.56	Negative charged surface: 238.423	Volume: 337.75
Hydrophobic surface: 531.904	Hydrophilic surface: 41.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01336957
ENAMINE-ZINC03261398