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MMsINC code: MMs00859178

Type: Neutral
Formula: C₂₀H₁₂ClFN₂O₃S

SMILES:

Clc1ccccc1C1N(C(=O)C(O)=C1C(=O)c1ccc(F)cc1)c1sccn1

InChI:

InChI=1/C20H12ClFN2O3S/c21-14-4-2-1-3-13(14)16-15(17(25)11-5-7-12(22)8-6-11)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,16,26H/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1249 kcal/mol

Physical Properties
Molecular Weight: 414.844 g/mol	logS: -6.1871	SlogP: 4.814	Reactive groups: 1

Topological Properties
Globularity: 0.16319	Sterimol/B1: 2.88499	Sterimol/B2: 3.38346	Sterimol/B3: 6.22885
Sterimol/B4: 7.86995	Sterimol/L: 15.3255

Surface and Volume Properties
Accessible surface: 568.674	Positive charged surface: 275.512	Negative charged surface: 293.162	Volume: 343.125
Hydrophobic surface: 452.792	Hydrophilic surface: 115.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00859179
CHEMDIV-ZINC00934476