MMsINC Database Search


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

MMsINC code: MMs00599789

Type: Neutral
Formula: C₁₈H₁₈N₂OS₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCC(C)C

InChI:

InChI=1/C18H18N2OS2/c1-12(2)11-22-18-20-15-8-7-14(9-17(15)23-18)19-10-13-5-3-4-6-16(13)21/h3-10,12,21H,11H2,1-2H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2119 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -5.98667	SlogP: 5.5006	Reactive groups: 0

Topological Properties
Globularity: 0.0203014	Sterimol/B1: 2.51619	Sterimol/B2: 2.57245	Sterimol/B3: 4.08432
Sterimol/B4: 5.96669	Sterimol/L: 20.5646

Surface and Volume Properties
Accessible surface: 617.024	Positive charged surface: 360.428	Negative charged surface: 256.597	Volume: 324
Hydrophobic surface: 475.15	Hydrophilic surface: 141.874

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.