MMsINC Database Search


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MMsINC code: MMs03775956

Type: Neutral
Formula: C₂₀H₂₀FN₅S+2

SMILES:

s1cc([n+](CCC[n+]2cc[nH]c2)c1Nc1cccnc1)-c1ccccc1F

InChI:

InChI=1/C20H18FN5S/c21-18-7-2-1-6-17(18)19-14-27-20(24-16-5-3-8-22-13-16)26(19)11-4-10-25-12-9-23-15-25/h1-3,5-9,12-15H,4,10-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.526 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -4.24816	SlogP: 4.219	Reactive groups: 0

Topological Properties
Globularity: 0.13411	Sterimol/B1: 2.38645	Sterimol/B2: 2.57784	Sterimol/B3: 5.20385
Sterimol/B4: 10.1166	Sterimol/L: 15.8246

Surface and Volume Properties
Accessible surface: 631.81	Positive charged surface: 449.992	Negative charged surface: 181.818	Volume: 355.75
Hydrophobic surface: 485.172	Hydrophilic surface: 146.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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.