MMsINC Database Search


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MMsINC code: MMs00141982

Type: Neutral
Formula: C₂₀H₁₂F₂N₂O₃S

SMILES:

s1ccnc1N1C(C(C(=O)c2ccc(F)cc2)C(=O)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C20H12F2N2O3S/c21-13-5-1-11(2-6-13)16-15(17(25)12-3-7-14(22)8-4-12)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,15-16H/t15-,16+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6381 kcal/mol

Physical Properties
Molecular Weight: 398.389 g/mol	logS: -5.64613	SlogP: 3.6729	Reactive groups: 0

Topological Properties
Globularity: 0.130807	Sterimol/B1: 2.48646	Sterimol/B2: 4.36666	Sterimol/B3: 5.08012
Sterimol/B4: 6.60783	Sterimol/L: 16.2073

Surface and Volume Properties
Accessible surface: 582.792	Positive charged surface: 266.97	Negative charged surface: 315.822	Volume: 330
Hydrophobic surface: 471.843	Hydrophilic surface: 110.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00141984
ASINEX-ZINC00623478