MMsINC Database Search


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MMsINC code: MMs01625390

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H25N3O4S/c1-16-6-8-18(9-7-16)15-22-21(26)19-4-3-5-20(14-19)29(27,28)24-12-10-23(11-13-24)17(2)25/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4971 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.90917	SlogP: 2.04422	Reactive groups: 0

Topological Properties
Globularity: 0.0607859	Sterimol/B1: 2.55357	Sterimol/B2: 4.03316	Sterimol/B3: 5.50707
Sterimol/B4: 5.58379	Sterimol/L: 21.6301

Surface and Volume Properties
Accessible surface: 705.477	Positive charged surface: 425.174	Negative charged surface: 280.304	Volume: 387.625
Hydrophobic surface: 565.248	Hydrophilic surface: 140.229

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.