MMsINC Database Search


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

MMsINC code: MMs01136038

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1ncc(n1CC1CCCCC1)CO

InChI:

InChI=1/C20H26N2O3S/c1-25-19(24)17-9-7-16(8-10-17)14-26-20-21-11-18(13-23)22(20)12-15-5-3-2-4-6-15/h7-11,15,23H,2-6,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3811 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.75419	SlogP: 4.8338	Reactive groups: 0

Topological Properties
Globularity: 0.05183	Sterimol/B1: 3.13118	Sterimol/B2: 3.79592	Sterimol/B3: 4.00798
Sterimol/B4: 7.30435	Sterimol/L: 18.3683

Surface and Volume Properties
Accessible surface: 667.168	Positive charged surface: 497.468	Negative charged surface: 169.7	Volume: 364.875
Hydrophobic surface: 526.974	Hydrophilic surface: 140.194

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:

Parent related molecule:

MMs01136037
COMGENEX-ZINC04382837