MMsINC Database Search


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

MMsINC code: MMs00363918

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CC(C)C(=O)CC1C)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO3S/c1-10-4-6-13(7-5-10)19(17,18)15-9-11(2)14(16)8-12(15)3/h4-7,11-12H,8-9H2,1-3H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8747 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.54537	SlogP: 1.98312	Reactive groups: 0

Topological Properties
Globularity: 0.0872699	Sterimol/B1: 2.45296	Sterimol/B2: 3.69557	Sterimol/B3: 5.04775
Sterimol/B4: 5.42197	Sterimol/L: 14.3869

Surface and Volume Properties
Accessible surface: 481.813	Positive charged surface: 288.299	Negative charged surface: 193.514	Volume: 261.5
Hydrophobic surface: 367.349	Hydrophilic surface: 114.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.