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MMsINC code: MMs00382669

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nc2cccnc2n1C

InChI:

InChI=1/C17H18N4O2S/c1-3-23-13-8-6-12(7-9-13)19-15(22)11-24-17-20-14-5-4-10-18-16(14)21(17)2/h4-10H,3,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8688 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -5.67467	SlogP: 3.457	Reactive groups: 0

Topological Properties
Globularity: 0.0102113	Sterimol/B1: 2.90559	Sterimol/B2: 2.96877	Sterimol/B3: 4.47131
Sterimol/B4: 4.71962	Sterimol/L: 21.7831

Surface and Volume Properties
Accessible surface: 623.566	Positive charged surface: 433.32	Negative charged surface: 190.246	Volume: 320.125
Hydrophobic surface: 483.453	Hydrophilic surface: 140.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.