MMsINC Database Search


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

MMsINC code: MMs02945099

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCC=1CCCCC=1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H26N2O3S/c1-23(16-21(24)22-14-13-17-7-3-2-4-8-17)27(25,26)20-12-11-18-9-5-6-10-19(18)15-20/h5-7,9-12,15H,2-4,8,13-14,16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9463 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.31624	SlogP: 3.467	Reactive groups: 0

Topological Properties
Globularity: 0.028834	Sterimol/B1: 2.11228	Sterimol/B2: 3.11826	Sterimol/B3: 4.36458
Sterimol/B4: 7.11905	Sterimol/L: 21.6212

Surface and Volume Properties
Accessible surface: 676.576	Positive charged surface: 435.607	Negative charged surface: 230.013	Volume: 373.25
Hydrophobic surface: 569.874	Hydrophilic surface: 106.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.