MMsINC Database Search


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

MMsINC code: MMs02124360

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CC(=O)N1CCOCC1)C1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3S/c24-19(22-10-12-26-13-11-22)15-27-21-18-9-5-4-8-17(18)20(25)23(21)14-16-6-2-1-3-7-16/h1-9,21H,10-15H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.235 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.54599	SlogP: 3.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0969386	Sterimol/B1: 2.27782	Sterimol/B2: 2.41029	Sterimol/B3: 5.13903
Sterimol/B4: 10.8961	Sterimol/L: 14.6003

Surface and Volume Properties
Accessible surface: 627.425	Positive charged surface: 415.266	Negative charged surface: 212.159	Volume: 361.25
Hydrophobic surface: 535.457	Hydrophilic surface: 91.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.