MMsINC Database Search


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

MMsINC code: MMs01695035

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S(C)c1ccc(cc1)CN(C(=O)c1n[nH]c2c1cccc2)C

InChI:

InChI=1/C17H17N3OS/c1-20(11-12-7-9-13(22-2)10-8-12)17(21)16-14-5-3-4-6-15(14)18-19-16/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0278 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.64996	SlogP: 3.8234	Reactive groups: 0

Topological Properties
Globularity: 0.0990424	Sterimol/B1: 2.30107	Sterimol/B2: 3.90933	Sterimol/B3: 4.2471
Sterimol/B4: 7.04378	Sterimol/L: 16.812

Surface and Volume Properties
Accessible surface: 549.951	Positive charged surface: 325.034	Negative charged surface: 219.27	Volume: 300.375
Hydrophobic surface: 432.68	Hydrophilic surface: 117.271

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.