MMsINC Database Search


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MMsINC code: MMs00382583

Type: Neutral
Formula: C₂₁H₁₇FN₄OS

SMILES:

S(CC(=O)Nc1ccccc1F)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C21H17FN4OS/c22-16-9-4-5-10-17(16)24-19(27)14-28-21-25-18-11-6-12-23-20(18)26(21)13-15-7-2-1-3-8-15/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)=92.6091 kcal/mol

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

Topological Properties
Globularity: 0.0331315	Sterimol/B1: 2.18039	Sterimol/B2: 2.27381	Sterimol/B3: 4.85044
Sterimol/B4: 9.92686	Sterimol/L: 17.9463

Surface and Volume Properties
Accessible surface: 649.343	Positive charged surface: 384.361	Negative charged surface: 264.982	Volume: 358.125
Hydrophobic surface: 552.994	Hydrophilic surface: 96.349

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.