MMsINC Database Search


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

MMsINC code: MMs00093738

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC1CC1)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O3S/c1-12-4-8-15(9-5-12)22(20,21)18-10-2-3-13(11-18)16(19)17-14-6-7-14/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1606 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.80617	SlogP: 1.67432	Reactive groups: 0

Topological Properties
Globularity: 0.0564167	Sterimol/B1: 2.35255	Sterimol/B2: 2.66799	Sterimol/B3: 5.35089
Sterimol/B4: 6.61523	Sterimol/L: 17.3567

Surface and Volume Properties
Accessible surface: 578.167	Positive charged surface: 358.031	Negative charged surface: 220.136	Volume: 306.625
Hydrophobic surface: 441.345	Hydrophilic surface: 136.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.