MMsINC Database Search


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MMsINC code: MMs00407451

Type: Tautomer
Formula: C₁₅H₁₇N₅S₂

SMILES:

s1ccc(C)c1CNCCSc1nnnn1-c1ccccc1

InChI:

InChI=1/C15H17N5S2/c1-12-7-9-21-14(12)11-16-8-10-22-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-7,9,16H,8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9238 kcal/mol

Physical Properties
Molecular Weight: 331.468 g/mol	logS: -4.17845	SlogP: 3.18052	Reactive groups: 0

Topological Properties
Globularity: 0.0474469	Sterimol/B1: 2.12401	Sterimol/B2: 4.09837	Sterimol/B3: 5.42012
Sterimol/B4: 6.15582	Sterimol/L: 18.7183

Surface and Volume Properties
Accessible surface: 591.276	Positive charged surface: 291.686	Negative charged surface: 266.279	Volume: 308.25
Hydrophobic surface: 502.699	Hydrophilic surface: 88.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00407450
ASINEX-ZINC04942979