MMsINC Database Search


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

MMsINC code: MMs01558544

Type: Neutral
Formula: C₂₂H₁₄N₂OS₂

SMILES:

s1c2c(nc1C(=Cc1cc(O)ccc1)c1sc3c(n1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.553 kcal/mol

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

Topological Properties
Globularity: 0.0288363	Sterimol/B1: 3.0306	Sterimol/B2: 3.64047	Sterimol/B3: 5.84765
Sterimol/B4: 7.03552	Sterimol/L: 16.237

Surface and Volume Properties
Accessible surface: 602.281	Positive charged surface: 329.081	Negative charged surface: 273.2	Volume: 349.125
Hydrophobic surface: 514.246	Hydrophilic surface: 88.035

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.