MMsINC Database Search


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

MMsINC code: MMs03000110

Type: Neutral
Formula: C₂₂H₂₈N₂OS

SMILES:

S(Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H28N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-26-20-23-17-9-7-8-10-18(17)24-20/h7-12,25H,13H2,1-6H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.936 kcal/mol

Physical Properties
Molecular Weight: 368.545 g/mol	logS: -8.24593	SlogP: 6.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0746084	Sterimol/B1: 2.42944	Sterimol/B2: 3.94492	Sterimol/B3: 3.96831
Sterimol/B4: 9.76651	Sterimol/L: 17.0144

Surface and Volume Properties
Accessible surface: 661.203	Positive charged surface: 414.168	Negative charged surface: 247.035	Volume: 379.75
Hydrophobic surface: 456.795	Hydrophilic surface: 204.408

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.