MMsINC Database Search


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MMsINC code: MMs00598242

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.384 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.23075	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0226261	Sterimol/B1: 2.52173	Sterimol/B2: 3.8024	Sterimol/B3: 3.97062
Sterimol/B4: 4.47437	Sterimol/L: 19.2596

Surface and Volume Properties
Accessible surface: 551.407	Positive charged surface: 349.301	Negative charged surface: 202.107	Volume: 280.25
Hydrophobic surface: 395.795	Hydrophilic surface: 155.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.