MMsINC Database Search


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

MMsINC code: MMs01648091

Type: Neutral
Formula: C₁₅H₂₃N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(=O)N(CC)CC)NCCOC

InChI:

InChI=1/C15H23N3O2S/c1-4-18(5-2)14(19)12-6-8-13(9-7-12)17-15(21)16-10-11-20-3/h6-9H,4-5,10-11H2,1-3H3,(H2,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.628 kcal/mol

Physical Properties
Molecular Weight: 309.434 g/mol	logS: -3.48203	SlogP: 2.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0369291	Sterimol/B1: 2.35783	Sterimol/B2: 2.95623	Sterimol/B3: 4.09977
Sterimol/B4: 6.09474	Sterimol/L: 19.1164

Surface and Volume Properties
Accessible surface: 588.714	Positive charged surface: 422.154	Negative charged surface: 166.56	Volume: 306
Hydrophobic surface: 421.936	Hydrophilic surface: 166.778

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.