MMsINC Database Search


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MMsINC code: MMs02134383

Type: Tautomer
Formula: C₁₈H₂₀N₄S

SMILES:

s1c2c(ncnc2NC2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20N4S/c1-2-4-14(5-3-1)12-22-9-6-15(7-10-22)21-18-17-16(8-11-23-17)19-13-20-18/h1-5,8,11,13,15H,6-7,9-10,12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2851 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -4.08286	SlogP: 4.0342	Reactive groups: 0

Topological Properties
Globularity: 0.0918408	Sterimol/B1: 2.85741	Sterimol/B2: 2.94329	Sterimol/B3: 5.26826
Sterimol/B4: 6.32957	Sterimol/L: 16.8889

Surface and Volume Properties
Accessible surface: 582.704	Positive charged surface: 380.13	Negative charged surface: 202.574	Volume: 318.875
Hydrophobic surface: 500.125	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02134382
MAYBRIDGE-ZINC00116559