MMsINC Database Search


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

MMsINC code: MMs01250744

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)21-18(24)13-26-20-22-17-8-6-5-7-16(17)19(25)23(20)4-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0859 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -6.44608	SlogP: 4.08407	Reactive groups: 0

Topological Properties
Globularity: 0.0232739	Sterimol/B1: 2.44759	Sterimol/B2: 4.07581	Sterimol/B3: 5.43266
Sterimol/B4: 6.43	Sterimol/L: 20.0531

Surface and Volume Properties
Accessible surface: 650.523	Positive charged surface: 405.279	Negative charged surface: 245.244	Volume: 351.75
Hydrophobic surface: 502.198	Hydrophilic surface: 148.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.