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MAYBRIDGE-ZINC04324160

MMsINC code: MMs02166371

Type: Tautomer
Formula: C₂₄H₂₄N₄S

SMILES:

s1c2c(ncnc2NC2CCN(CC2)Cc2ccccc2)cc1-c1ccccc1

InChI:

InChI=1/C24H24N4S/c1-3-7-18(8-4-1)16-28-13-11-20(12-14-28)27-24-23-21(25-17-26-24)15-22(29-23)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.55 g/mol	logS: -6.47804	SlogP: 5.7012	Reactive groups: 0

Topological Properties
Globularity: 0.0661711	Sterimol/B1: 2.39442	Sterimol/B2: 3.82124	Sterimol/B3: 6.94334
Sterimol/B4: 7.04324	Sterimol/L: 20.5398

Surface and Volume Properties
Accessible surface: 700.397	Positive charged surface: 443.063	Negative charged surface: 257.334	Volume: 394.25
Hydrophobic surface: 617.818	Hydrophilic surface: 82.579

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02166370
MAYBRIDGE-ZINC04324160