MMsINC Database Search


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MMsINC code: MMs01306165

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H27N3O4S/c1-3-23(4-2)19-9-7-18(8-10-19)22-21(25)17-5-11-20(12-6-17)29(26,27)24-13-15-28-16-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.792 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.14174	SlogP: 2.806	Reactive groups: 0

Topological Properties
Globularity: 0.027826	Sterimol/B1: 2.39014	Sterimol/B2: 2.55666	Sterimol/B3: 5.0929
Sterimol/B4: 6.57888	Sterimol/L: 20.2972

Surface and Volume Properties
Accessible surface: 701.756	Positive charged surface: 467.257	Negative charged surface: 234.499	Volume: 393.25
Hydrophobic surface: 533.093	Hydrophilic surface: 168.663

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.