MMsINC Database Search


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

MMsINC code: MMs03892062

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC

InChI:

InChI=1/C15H23NO2S/c1-2-6-13-9-11-15(12-10-13)19(17,18)16-14-7-4-3-5-8-14/h9-12,14,16H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.91175 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -4.19836	SlogP: 3.25007	Reactive groups: 0

Topological Properties
Globularity: 0.0850924	Sterimol/B1: 3.06043	Sterimol/B2: 3.58381	Sterimol/B3: 3.65911
Sterimol/B4: 6.60207	Sterimol/L: 15.7667

Surface and Volume Properties
Accessible surface: 528.077	Positive charged surface: 349.607	Negative charged surface: 178.47	Volume: 281
Hydrophobic surface: 428.931	Hydrophilic surface: 99.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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.