MMsINC Database Search


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

MMsINC code: MMs01538666

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2C)C)CC1

InChI:

InChI=1/C14H19NO4S/c1-10-3-4-13(11(2)7-10)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0513 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.704	SlogP: 0.98554	Reactive groups: 0

Topological Properties
Globularity: 0.032963	Sterimol/B1: 3.02785	Sterimol/B2: 3.54391	Sterimol/B3: 3.56145
Sterimol/B4: 5.62155	Sterimol/L: 17.0628

Surface and Volume Properties
Accessible surface: 543.44	Positive charged surface: 326.87	Negative charged surface: 216.57	Volume: 272.625
Hydrophobic surface: 418.478	Hydrophilic surface: 124.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.