MMsINC Database Search


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

MMsINC code: MMs00847856

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)N1CCOCC1

InChI:

InChI=1/C15H21NO4S/c1-13-2-4-14(5-3-13)12-21(18,19)11-6-15(17)16-7-9-20-10-8-16/h2-5H,6-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9249 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.18351	SlogP: 1.42512	Reactive groups: 0

Topological Properties
Globularity: 0.0455198	Sterimol/B1: 3.3002	Sterimol/B2: 3.3754	Sterimol/B3: 3.88999
Sterimol/B4: 4.71213	Sterimol/L: 18.6365

Surface and Volume Properties
Accessible surface: 562.894	Positive charged surface: 384.339	Negative charged surface: 178.555	Volume: 289.125
Hydrophobic surface: 468.335	Hydrophilic surface: 94.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.