MMsINC Database Search


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

MMsINC code: MMs02058570

Type: Neutral
Formula: C₂₁H₂₁NO₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H21NO4S2/c1-26-17-11-9-16(10-12-17)14-21(23)22-15-20(19-8-5-13-27-19)28(24,25)18-6-3-2-4-7-18/h2-13,20H,14-15H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6096 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -5.15246	SlogP: 3.72607	Reactive groups: 0

Topological Properties
Globularity: 0.0488991	Sterimol/B1: 3.20118	Sterimol/B2: 4.39362	Sterimol/B3: 5.19235
Sterimol/B4: 5.48835	Sterimol/L: 20.3976

Surface and Volume Properties
Accessible surface: 675.514	Positive charged surface: 395.904	Negative charged surface: 279.609	Volume: 377.375
Hydrophobic surface: 589.341	Hydrophilic surface: 86.173

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.