MMsINC Database Search


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

MMsINC code: MMs01027254

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S₂

SMILES:

s1cccc1CNC(=O)c1[nH]c2c(ccc(OC)c2)c1Sc1ccccc1

InChI:

InChI=1/C21H18N2O2S2/c1-25-14-9-10-17-18(12-14)23-19(20(17)27-15-6-3-2-4-7-15)21(24)22-13-16-8-5-11-26-16/h2-12,23H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3939 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -6.44404	SlogP: 5.5856	Reactive groups: 0

Topological Properties
Globularity: 0.0855869	Sterimol/B1: 2.38379	Sterimol/B2: 3.75072	Sterimol/B3: 4.66106
Sterimol/B4: 11.496	Sterimol/L: 16.3758

Surface and Volume Properties
Accessible surface: 663.87	Positive charged surface: 362.145	Negative charged surface: 298.958	Volume: 363.75
Hydrophobic surface: 596.551	Hydrophilic surface: 67.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.