MMsINC Database Search


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MMsINC code: MMs02002136

Type: Neutral
Formula: C₂₀H₂₃FN₄S

SMILES:

S=C(N(Cc1cccnc1)CCc1c2cc(F)ccc2[nH]c1C)NCC

InChI:

InChI=1/C20H23FN4S/c1-3-23-20(26)25(13-15-5-4-9-22-12-15)10-8-17-14(2)24-19-7-6-16(21)11-18(17)19/h4-7,9,11-12,24H,3,8,10,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0873 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -4.51653	SlogP: 4.21589	Reactive groups: 0

Topological Properties
Globularity: 0.0776994	Sterimol/B1: 2.64128	Sterimol/B2: 3.54536	Sterimol/B3: 4.28824
Sterimol/B4: 8.19653	Sterimol/L: 16.0683

Surface and Volume Properties
Accessible surface: 621.026	Positive charged surface: 381.03	Negative charged surface: 234.305	Volume: 361.25
Hydrophobic surface: 501.974	Hydrophilic surface: 119.052

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