MMsINC Database Search


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MMsINC code: MMs00609954

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H15N3O2S/c1-2-20-12-8-6-11(7-9-12)14(19)18-15(21)17-13-5-3-4-10-16-13/h3-10H,2H2,1H3,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.287 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.24907	SlogP: 2.6071	Reactive groups: 0

Topological Properties
Globularity: 0.00386369	Sterimol/B1: 2.3914	Sterimol/B2: 2.47889	Sterimol/B3: 3.12353
Sterimol/B4: 5.55713	Sterimol/L: 19.1107

Surface and Volume Properties
Accessible surface: 545.663	Positive charged surface: 332.257	Negative charged surface: 213.406	Volume: 278
Hydrophobic surface: 395.65	Hydrophilic surface: 150.013

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.