MMsINC Database Search


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MMsINC code: MMs00735812

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S

SMILES:

S(CC(=O)N)c1nc(N)c(cn1)-c1ccc(OCCC)cc1

InChI:

InChI=1/C15H18N4O2S/c1-2-7-21-11-5-3-10(4-6-11)12-8-18-15(19-14(12)17)22-9-13(16)20/h3-6,8H,2,7,9H2,1H3,(H2,16,20)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6624 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -5.22732	SlogP: 2.092	Reactive groups: 0

Topological Properties
Globularity: 0.0247155	Sterimol/B1: 2.54094	Sterimol/B2: 3.90011	Sterimol/B3: 4.1181
Sterimol/B4: 4.73508	Sterimol/L: 20.7693

Surface and Volume Properties
Accessible surface: 588.526	Positive charged surface: 391.383	Negative charged surface: 193.17	Volume: 297.125
Hydrophobic surface: 326.568	Hydrophilic surface: 261.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.