MMsINC Database Search


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

MMsINC code: MMs01657439

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1c2c(cc1C(OCC(=O)N1C(CCCC1C)C)=O)cccc2

InChI:

InChI=1/C18H21NO3S/c1-12-6-5-7-13(2)19(12)17(20)11-22-18(21)16-10-14-8-3-4-9-15(14)23-16/h3-4,8-10,12-13H,5-7,11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6349 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.89511	SlogP: 3.8476	Reactive groups: 0

Topological Properties
Globularity: 0.0303816	Sterimol/B1: 2.2753	Sterimol/B2: 3.22658	Sterimol/B3: 3.91867
Sterimol/B4: 6.80372	Sterimol/L: 18.1079

Surface and Volume Properties
Accessible surface: 581.993	Positive charged surface: 346.996	Negative charged surface: 229.347	Volume: 314.375
Hydrophobic surface: 486.814	Hydrophilic surface: 95.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.