MMsINC Database Search


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MMsINC code: MMs01282088

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(Cc1cc(ccc1OCC)C(=O)C)c1nc(N)cc(O)n1

InChI:

InChI=1/C15H17N3O3S/c1-3-21-12-5-4-10(9(2)19)6-11(12)8-22-15-17-13(16)7-14(20)18-15/h4-7H,3,8H2,1-2H3,(H3,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8477 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.35009	SlogP: 2.9244	Reactive groups: 0

Topological Properties
Globularity: 0.0889923	Sterimol/B1: 2.44042	Sterimol/B2: 4.05557	Sterimol/B3: 4.46648
Sterimol/B4: 10.495	Sterimol/L: 15.4424

Surface and Volume Properties
Accessible surface: 581.288	Positive charged surface: 364.08	Negative charged surface: 217.208	Volume: 291.125
Hydrophobic surface: 309.481	Hydrophilic surface: 271.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.