MMsINC Database Search


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

MMsINC code: MMs02165634

Type: Neutral
Formula: C₁₁H₁₅FN₂S

SMILES:

S=C(Nc1ccc(F)cc1)NCCCC

InChI:

InChI=1/C11H15FN2S/c1-2-3-8-13-11(15)14-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5785 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.98401	SlogP: 2.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0251809	Sterimol/B1: 2.72668	Sterimol/B2: 2.95774	Sterimol/B3: 3.65667
Sterimol/B4: 3.99531	Sterimol/L: 16.228

Surface and Volume Properties
Accessible surface: 461.016	Positive charged surface: 283.751	Negative charged surface: 177.265	Volume: 218.375
Hydrophobic surface: 347.457	Hydrophilic surface: 113.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.