MMsINC Database Search


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

MMsINC code: MMs00236836

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S(CC(=O)C)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C17H17N3OS/c1-10-6-14-15(7-11(10)2)20-17(19-14)13-4-5-16(18-8-13)22-9-12(3)21/h4-8H,9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9105 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.85131	SlogP: 3.92284	Reactive groups: 1

Topological Properties
Globularity: 0.00614627	Sterimol/B1: 2.38053	Sterimol/B2: 2.40125	Sterimol/B3: 2.51194
Sterimol/B4: 6.79217	Sterimol/L: 19.3474

Surface and Volume Properties
Accessible surface: 578.642	Positive charged surface: 348.061	Negative charged surface: 230.581	Volume: 299.875
Hydrophobic surface: 461.717	Hydrophilic surface: 116.925

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.