MMsINC Database Search


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

MMsINC code: MMs02627293

Type: Neutral
Formula: C₁₅H₂₃NO₄S

SMILES:

S(=O)(=O)(N(CCO)C1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C15H23NO4S/c1-20-14-7-9-15(10-8-14)21(18,19)16(11-12-17)13-5-3-2-4-6-13/h7-10,13,17H,2-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3355 kcal/mol

Physical Properties
Molecular Weight: 313.418 g/mol	logS: -2.61742	SlogP: 2.0109	Reactive groups: 0

Topological Properties
Globularity: 0.150233	Sterimol/B1: 2.95166	Sterimol/B2: 3.64296	Sterimol/B3: 5.29675
Sterimol/B4: 5.53136	Sterimol/L: 15.0967

Surface and Volume Properties
Accessible surface: 511.425	Positive charged surface: 375.66	Negative charged surface: 135.766	Volume: 293.625
Hydrophobic surface: 425.135	Hydrophilic surface: 86.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.