MMsINC Database Search


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MMsINC code: MMs01372693

Type: Ionized
Formula: C₂₀H₁₅FN₃O₄S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncc(n1-c1ccc(F)cc1)C(=O)[O-]

InChI:

InChI=1/C20H16FN3O4S/c1-12(25)13-2-6-15(7-3-13)23-18(26)11-29-20-22-10-17(19(27)28)24(20)16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1862 kcal/mol

Physical Properties
Molecular Weight: 412.421 g/mol	logS: -6.31656	SlogP: 2.3083	Reactive groups: 0

Topological Properties
Globularity: 0.0517594	Sterimol/B1: 2.48413	Sterimol/B2: 5.06071	Sterimol/B3: 5.23234
Sterimol/B4: 6.39152	Sterimol/L: 19.2811

Surface and Volume Properties
Accessible surface: 665.199	Positive charged surface: 336.526	Negative charged surface: 328.673	Volume: 359.375
Hydrophobic surface: 460.427	Hydrophilic surface: 204.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01372692
ENAMINE-ZINC03325225