MMsINC Database Search


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MMsINC code: MMs00382582

Type: Neutral
Formula: C₂₁H₁₇FN₄OS

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1nc2cccnc2n1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0074 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -7.35996	SlogP: 4.6159	Reactive groups: 0

Topological Properties
Globularity: 0.0330243	Sterimol/B1: 2.17936	Sterimol/B2: 2.27415	Sterimol/B3: 4.84601
Sterimol/B4: 9.92775	Sterimol/L: 17.9441

Surface and Volume Properties
Accessible surface: 650.409	Positive charged surface: 382.63	Negative charged surface: 267.779	Volume: 359.375
Hydrophobic surface: 552.53	Hydrophilic surface: 97.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.