MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02799284

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cnc(NC(=O)C(C)C)cc1C

InChI:

InChI=1/C15H17N3O2S/c1-9(2)14(19)18-13-7-10(3)11(8-16-13)17-15(20)12-5-4-6-21-12/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)=60.0406 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.98812	SlogP: 3.29832	Reactive groups: 0

Topological Properties
Globularity: 0.0212841	Sterimol/B1: 2.17687	Sterimol/B2: 2.97573	Sterimol/B3: 3.13579
Sterimol/B4: 7.16576	Sterimol/L: 17.8735

Surface and Volume Properties
Accessible surface: 557.806	Positive charged surface: 325.79	Negative charged surface: 232.016	Volume: 284.875
Hydrophobic surface: 432.293	Hydrophilic surface: 125.513

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.