MMsINC Database Search


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

MMsINC code: MMs00518640

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H17N3O3S/c1-12(19)18-14-2-4-15(5-3-14)22(20,21)17-11-8-13-6-9-16-10-7-13/h2-7,9-10,17H,8,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1791 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.00354	SlogP: 1.56097	Reactive groups: 0

Topological Properties
Globularity: 0.0681259	Sterimol/B1: 3.29751	Sterimol/B2: 3.49208	Sterimol/B3: 3.8088
Sterimol/B4: 7.47397	Sterimol/L: 16.8393

Surface and Volume Properties
Accessible surface: 562.341	Positive charged surface: 350.906	Negative charged surface: 211.435	Volume: 289.375
Hydrophobic surface: 411.536	Hydrophilic surface: 150.805

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.