MMsINC Database Search


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

MMsINC code: MMs03288718

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(CC)(C)C

InChI:

InChI=1/C14H22N2O3S/c1-4-14(2,3)13(17)16-10-9-11-5-7-12(8-6-11)20(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7893 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.94698	SlogP: 1.42887	Reactive groups: 0

Topological Properties
Globularity: 0.0489831	Sterimol/B1: 2.75379	Sterimol/B2: 3.59492	Sterimol/B3: 3.66456
Sterimol/B4: 3.90998	Sterimol/L: 18.218

Surface and Volume Properties
Accessible surface: 551.654	Positive charged surface: 330.211	Negative charged surface: 221.443	Volume: 282.375
Hydrophobic surface: 338.588	Hydrophilic surface: 213.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03288719
PUBCHEM-ZINC05501207