MMsINC Database Search


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

MMsINC code: MMs00163945

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H20N2O3S/c1-15-7-5-10-18(13-15)22-21(24)17-9-6-11-19(14-17)27(25,26)23-20-12-4-3-8-16(20)2/h3-14,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2293 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.6511	SlogP: 4.35654	Reactive groups: 0

Topological Properties
Globularity: 0.0779047	Sterimol/B1: 3.59613	Sterimol/B2: 4.99943	Sterimol/B3: 5.28966
Sterimol/B4: 5.96476	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 624.757	Positive charged surface: 337.402	Negative charged surface: 287.355	Volume: 355.5
Hydrophobic surface: 518.368	Hydrophilic surface: 106.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.