MMsINC Database Search


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MMsINC code: MMs01987537

Type: Neutral
Formula: C₂₀H₁₇FN₄S

SMILES:

S(CCCc1ccccc1)c1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C20H17FN4S/c21-16-8-10-17(11-9-16)25-19-18(13-24-25)20(23-14-22-19)26-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13-14H,4,7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4561 kcal/mol

Physical Properties
Molecular Weight: 364.448 g/mol	logS: -6.71161	SlogP: 4.67947	Reactive groups: 0

Topological Properties
Globularity: 0.0242926	Sterimol/B1: 3.48159	Sterimol/B2: 3.62198	Sterimol/B3: 3.8154
Sterimol/B4: 4.99009	Sterimol/L: 21.8837

Surface and Volume Properties
Accessible surface: 641.595	Positive charged surface: 377.73	Negative charged surface: 257.896	Volume: 340.875
Hydrophobic surface: 547.157	Hydrophilic surface: 94.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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.