MMsINC Database Search


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MMsINC code: MMs01482301

Type: Neutral
Formula: C₁₄H₁₇N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H17N5O2S/c1-8-3-4-10(21-2)9(5-8)17-13(20)7-22-14-18-11(15)6-12(16)19-14/h3-6H,7H2,1-2H3,(H,17,20)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7634 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -4.49589	SlogP: 1.68882	Reactive groups: 0

Topological Properties
Globularity: 0.0151308	Sterimol/B1: 1.98056	Sterimol/B2: 2.3587	Sterimol/B3: 3.27733
Sterimol/B4: 8.83594	Sterimol/L: 17.1927

Surface and Volume Properties
Accessible surface: 582.144	Positive charged surface: 404.504	Negative charged surface: 177.64	Volume: 291.875
Hydrophobic surface: 321.403	Hydrophilic surface: 260.741

Pharmacophoric Properties
Hydrogen bond donors: 3	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.