MMsINC Database Search


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MMsINC code: MMs00786095

Type: Neutral
Formula: C₂₀H₂₀N₄S

SMILES:

S(Cc1ccccc1)c1nnc(n1C)-c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H20N4S/c1-3-24-13-17(16-11-7-8-12-18(16)24)19-21-22-20(23(19)2)25-14-15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8289 kcal/mol

Physical Properties
Molecular Weight: 348.474 g/mol	logS: -6.46521	SlogP: 5.641	Reactive groups: 0

Topological Properties
Globularity: 0.0351046	Sterimol/B1: 2.23143	Sterimol/B2: 2.2472	Sterimol/B3: 4.67284
Sterimol/B4: 8.06019	Sterimol/L: 18.8581

Surface and Volume Properties
Accessible surface: 638.708	Positive charged surface: 383.328	Negative charged surface: 249.677	Volume: 346.125
Hydrophobic surface: 534.163	Hydrophilic surface: 104.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.