MMsINC Database Search


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

MMsINC code: MMs01568867

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(CC(=O)NC(CC)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C17H23N3O2S/c1-5-12(4)18-15(21)10-23-17-19-14-9-7-6-8-13(14)16(22)20(17)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2639 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -4.81648	SlogP: 3.1862	Reactive groups: 0

Topological Properties
Globularity: 0.0659363	Sterimol/B1: 2.10699	Sterimol/B2: 5.52244	Sterimol/B3: 5.59636
Sterimol/B4: 6.47989	Sterimol/L: 15.8738

Surface and Volume Properties
Accessible surface: 600.017	Positive charged surface: 390.312	Negative charged surface: 209.705	Volume: 326.125
Hydrophobic surface: 435.452	Hydrophilic surface: 164.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.