MMsINC Database Search


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

MMsINC code: MMs02041228

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)CCNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H25N3O3S/c1-17-6-5-7-18(16-17)20(24)21-10-15-27(25,26)23-13-11-22(12-14-23)19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.906 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.75956	SlogP: 1.87682	Reactive groups: 0

Topological Properties
Globularity: 0.029903	Sterimol/B1: 3.67727	Sterimol/B2: 3.6813	Sterimol/B3: 3.9234
Sterimol/B4: 4.73679	Sterimol/L: 22.9289

Surface and Volume Properties
Accessible surface: 679.021	Positive charged surface: 415.956	Negative charged surface: 263.065	Volume: 366
Hydrophobic surface: 569.444	Hydrophilic surface: 109.577

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.