MMsINC Database Search


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MMsINC code: MMs00344595

Type: Neutral
Formula: C₁₇H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H25N3O5S/c1-3-25-14-4-6-15(7-5-14)26(23,24)19(2)12-16(21)20-10-8-13(9-11-20)17(18)22/h4-7,13H,3,8-12H2,1-2H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2576 kcal/mol

Physical Properties
Molecular Weight: 383.469 g/mol	logS: -2.33003	SlogP: 0.4297	Reactive groups: 0

Topological Properties
Globularity: 0.0858425	Sterimol/B1: 2.22567	Sterimol/B2: 3.62635	Sterimol/B3: 4.73528
Sterimol/B4: 9.58448	Sterimol/L: 16.7255

Surface and Volume Properties
Accessible surface: 617.988	Positive charged surface: 434.63	Negative charged surface: 183.358	Volume: 347.875
Hydrophobic surface: 417.064	Hydrophilic surface: 200.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.