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MMsINC code: MMs02799301

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

s1cc(cc1)C(=O)Nc1cnc(NC(=O)C(C)C)cc1C

InChI:

InChI=1/C15H17N3O2S/c1-9(2)14(19)18-13-6-10(3)12(7-16-13)17-15(20)11-4-5-21-8-11/h4-9H,1-3H3,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4166 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.8352	SlogP: 3.29832	Reactive groups: 0

Topological Properties
Globularity: 0.0235369	Sterimol/B1: 2.17101	Sterimol/B2: 2.96412	Sterimol/B3: 3.0936
Sterimol/B4: 7.28579	Sterimol/L: 17.5468

Surface and Volume Properties
Accessible surface: 555.948	Positive charged surface: 315.163	Negative charged surface: 240.784	Volume: 285.375
Hydrophobic surface: 432.575	Hydrophilic surface: 123.373

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.