MMsINC Database Search


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

MMsINC code: MMs02729431

Type: Neutral
Formula: C₂₁H₂₇FN₂O₃S₂

SMILES:

s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)C)C1CCCCC1

InChI:

InChI=1/C21H27FN2O3S2/c1-29(26,27)24(19-6-3-2-4-7-19)16-21(25)23(15-20-8-5-13-28-20)14-17-9-11-18(22)12-10-17/h5,8-13,19H,2-4,6-7,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8964 kcal/mol

Physical Properties
Molecular Weight: 438.588 g/mol	logS: -4.64975	SlogP: 4.5431	Reactive groups: 0

Topological Properties
Globularity: 0.146329	Sterimol/B1: 2.70676	Sterimol/B2: 3.83365	Sterimol/B3: 4.30683
Sterimol/B4: 11.7628	Sterimol/L: 13.7638

Surface and Volume Properties
Accessible surface: 641.753	Positive charged surface: 361.697	Negative charged surface: 280.056	Volume: 399
Hydrophobic surface: 563.864	Hydrophilic surface: 77.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.