MMsINC Database Search


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

MMsINC code: MMs01075499

Type: Neutral
Formula: C₁₄H₂₁N₃OS

SMILES:

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

InChI:

InChI=1/C14H21N3OS/c1-4-13(18)16-14(19)15-11-7-9-12(10-8-11)17(5-2)6-3/h7-10H,4-6H2,1-3H3,(H2,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.801 kcal/mol

Physical Properties
Molecular Weight: 279.408 g/mol	logS: -3.84142	SlogP: 2.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0508487	Sterimol/B1: 2.73642	Sterimol/B2: 4.13713	Sterimol/B3: 4.15848
Sterimol/B4: 4.56513	Sterimol/L: 16.8623

Surface and Volume Properties
Accessible surface: 537.096	Positive charged surface: 360.885	Negative charged surface: 176.211	Volume: 283
Hydrophobic surface: 344.567	Hydrophilic surface: 192.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.