MMsINC Database Search


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MMsINC code: MMs01200416

Type: Neutral
Formula: C₂₁H₁₇FN₄OS

SMILES:

s1cccc1-c1nc(NCCNC(=O)c2ccc(F)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17FN4OS/c22-15-9-7-14(8-10-15)21(27)24-12-11-23-19-16-4-1-2-5-17(16)25-20(26-19)18-6-3-13-28-18/h1-10,13H,11-12H2,(H,24,27)(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3668 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -6.7858	SlogP: 4.3393	Reactive groups: 0

Topological Properties
Globularity: 0.00327428	Sterimol/B1: 2.37351	Sterimol/B2: 2.37735	Sterimol/B3: 2.56458
Sterimol/B4: 11.2619	Sterimol/L: 18.2939

Surface and Volume Properties
Accessible surface: 663.978	Positive charged surface: 334.462	Negative charged surface: 323.98	Volume: 355.25
Hydrophobic surface: 578.584	Hydrophilic surface: 85.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.