MMsINC Database Search


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MMsINC code: MMs01611391

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC(=O)N1CCCC1

InChI:

InChI=1/C17H25N3O4S/c1-3-20(4-2)25(23,24)15-9-7-14(8-10-15)17(22)18-13-16(21)19-11-5-6-12-19/h7-10H,3-6,11-13H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0359 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.71795	SlogP: 1.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0321197	Sterimol/B1: 2.45576	Sterimol/B2: 2.56709	Sterimol/B3: 5.20905
Sterimol/B4: 6.78078	Sterimol/L: 19.6531

Surface and Volume Properties
Accessible surface: 632.029	Positive charged surface: 418.067	Negative charged surface: 213.961	Volume: 345.375
Hydrophobic surface: 456.692	Hydrophilic surface: 175.337

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.