MMsINC Database Search


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

MMsINC code: MMs00344940

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C21H26N2O4S/c1-16-14-19(8-9-20(16)27-2)28(25,26)23-12-10-18(11-13-23)21(24)22-15-17-6-4-3-5-7-17/h3-9,14,18H,10-13,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9404 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.75862	SlogP: 2.98712	Reactive groups: 0

Topological Properties
Globularity: 0.0570472	Sterimol/B1: 2.03941	Sterimol/B2: 4.19438	Sterimol/B3: 4.61258
Sterimol/B4: 7.7278	Sterimol/L: 20.203

Surface and Volume Properties
Accessible surface: 691.794	Positive charged surface: 456.884	Negative charged surface: 234.909	Volume: 380.125
Hydrophobic surface: 591.586	Hydrophilic surface: 100.208

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.