MMsINC Database Search


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

MMsINC code: MMs01603001

Type: Neutral
Formula: C₂₂H₁₄N₂OS₂

SMILES:

s1c2c(nc1C(=Cc1ccccc1O)c1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H14N2OS2/c25-18-10-4-1-7-14(18)13-15(21-23-16-8-2-5-11-19(16)26-21)22-24-17-9-3-6-12-20(17)27-22/h1-13,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.761 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -6.08156	SlogP: 6.01779	Reactive groups: 0

Topological Properties
Globularity: 0.0388244	Sterimol/B1: 2.26993	Sterimol/B2: 3.79297	Sterimol/B3: 5.18244
Sterimol/B4: 8.1726	Sterimol/L: 16.2914

Surface and Volume Properties
Accessible surface: 600.832	Positive charged surface: 325.653	Negative charged surface: 275.178	Volume: 350.125
Hydrophobic surface: 519.652	Hydrophilic surface: 81.18

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.