MMsINC Database Search


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

MMsINC code: MMs00985144

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H22N2O3S/c1-15-7-6-10-18(11-15)21-23-19(16(2)26-21)13-27(25)14-20(24)22-12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3,(H,22,24)/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7988 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.99998	SlogP: 4.05634	Reactive groups: 0

Topological Properties
Globularity: 0.0223959	Sterimol/B1: 2.60534	Sterimol/B2: 4.45269	Sterimol/B3: 5.09563
Sterimol/B4: 5.61179	Sterimol/L: 22.7389

Surface and Volume Properties
Accessible surface: 706.896	Positive charged surface: 433.036	Negative charged surface: 273.86	Volume: 370.25
Hydrophobic surface: 598.19	Hydrophilic surface: 108.706

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.