MMsINC Database Search


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MMsINC code: MMs01496425

Type: Neutral
Formula: C₂₀H₁₉FN₄O₃S

SMILES:

S(CC(=O)NC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C20H19FN4O3S/c1-12(2)22-19(28)24-17(26)11-29-20-23-15-9-5-3-7-13(15)18(27)25(20)16-10-6-4-8-14(16)21/h3-10,12H,11H2,1-2H3,(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1072 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.30766	SlogP: 3.441	Reactive groups: 0

Topological Properties
Globularity: 0.0380539	Sterimol/B1: 3.06644	Sterimol/B2: 4.42279	Sterimol/B3: 6.26854
Sterimol/B4: 7.95576	Sterimol/L: 18.0814

Surface and Volume Properties
Accessible surface: 686.221	Positive charged surface: 399.039	Negative charged surface: 287.182	Volume: 370.375
Hydrophobic surface: 493.75	Hydrophilic surface: 192.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.