MMsINC Database Search


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

MMsINC code: MMs01353106

Type: Neutral
Formula: C₂₄H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C24H25N3O4S/c1-26(20-7-3-2-4-8-20)32(29,30)21-13-11-19(12-14-21)24(28)25-22-9-5-6-10-23(22)27-15-17-31-18-16-27/h2-14H,15-18H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.151 kcal/mol

Physical Properties
Molecular Weight: 451.547 g/mol	logS: -5.31118	SlogP: 3.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0569134	Sterimol/B1: 2.40354	Sterimol/B2: 2.7411	Sterimol/B3: 5.11645
Sterimol/B4: 8.59582	Sterimol/L: 18.1943

Surface and Volume Properties
Accessible surface: 710.044	Positive charged surface: 441.849	Negative charged surface: 268.195	Volume: 416.25
Hydrophobic surface: 603.88	Hydrophilic surface: 106.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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.