MMsINC Database Search


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

MMsINC code: MMs02294389

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1cc(OCc2ccccc2)c2[nH]cc(c2c1)C)C

InChI:

InChI=1/C20H22N2O3S/c1-4-10-22(26(3,23)24)17-11-18-15(2)13-21-20(18)19(12-17)25-14-16-8-6-5-7-9-16/h4-9,11-13,21H,1,10,14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2139 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.06332	SlogP: 4.27372	Reactive groups: 0

Topological Properties
Globularity: 0.15709	Sterimol/B1: 2.50672	Sterimol/B2: 4.69134	Sterimol/B3: 4.8666
Sterimol/B4: 9.51016	Sterimol/L: 15.9203

Surface and Volume Properties
Accessible surface: 650.84	Positive charged surface: 367.671	Negative charged surface: 278.285	Volume: 354.375
Hydrophobic surface: 494.226	Hydrophilic surface: 156.614

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.