MMsINC Database Search


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

MMsINC code: MMs00688861

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S₂

SMILES:

S1\C(=C/c2c3c(n(c2)CCOc2ccccc2C)cccc3)\C(=O)N(C)C1=S

InChI:

InChI=1/C22H20N2O2S2/c1-15-7-3-6-10-19(15)26-12-11-24-14-16(17-8-4-5-9-18(17)24)13-20-21(25)23(2)22(27)28-20/h3-10,13-14H,11-12H2,1-2H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4637 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -6.42705	SlogP: 5.12612	Reactive groups: 0

Topological Properties
Globularity: 0.0791115	Sterimol/B1: 2.06595	Sterimol/B2: 5.20133	Sterimol/B3: 6.70753
Sterimol/B4: 8.91446	Sterimol/L: 17.9639

Surface and Volume Properties
Accessible surface: 683.646	Positive charged surface: 366.132	Negative charged surface: 312.343	Volume: 381.75
Hydrophobic surface: 533.521	Hydrophilic surface: 150.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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.