MMsINC Database Search


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

MMsINC code: MMs00395492

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccccc2)CC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H23N3O4S/c1-15(24)21-17-7-9-19(10-8-17)28(26,27)23-13-11-18(12-14-23)22-20(25)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7411 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.00074	SlogP: 2.2281	Reactive groups: 0

Topological Properties
Globularity: 0.0887994	Sterimol/B1: 2.29493	Sterimol/B2: 3.27495	Sterimol/B3: 4.21419
Sterimol/B4: 9.61047	Sterimol/L: 17.5772

Surface and Volume Properties
Accessible surface: 650.829	Positive charged surface: 385.047	Negative charged surface: 265.781	Volume: 366.625
Hydrophobic surface: 507.051	Hydrophilic surface: 143.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.