MMsINC Database Search


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MMsINC code: MMs01660402

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C21H25N3O4S/c25-21(22-18-5-7-19(8-6-18)23-13-15-28-16-14-23)17-3-9-20(10-4-17)29(26,27)24-11-1-2-12-24/h3-10H,1-2,11-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.251 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -4.0397	SlogP: 2.56	Reactive groups: 0

Topological Properties
Globularity: 0.0350503	Sterimol/B1: 2.42155	Sterimol/B2: 3.41741	Sterimol/B3: 4.82837
Sterimol/B4: 6.48904	Sterimol/L: 20.7614

Surface and Volume Properties
Accessible surface: 679.046	Positive charged surface: 462.168	Negative charged surface: 216.878	Volume: 378.375
Hydrophobic surface: 559.977	Hydrophilic surface: 119.069

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

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Ions/Tautomers related molecules: no related molecules available.