MMsINC Database Search


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MMsINC code: MMs01698138

Type: Neutral
Formula: C₁₈H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H25N3O4S/c1-14(22)20-9-11-21(12-10-20)26(24,25)17-8-4-5-15(13-17)18(23)19-16-6-2-3-7-16/h4-5,8,13,16H,2-3,6-7,9-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5884 kcal/mol

Physical Properties
Molecular Weight: 379.481 g/mol	logS: -2.62327	SlogP: 1.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0668206	Sterimol/B1: 2.27865	Sterimol/B2: 3.25111	Sterimol/B3: 6.07301
Sterimol/B4: 6.481	Sterimol/L: 18.4548

Surface and Volume Properties
Accessible surface: 631.267	Positive charged surface: 413.313	Negative charged surface: 217.953	Volume: 351.625
Hydrophobic surface: 507.144	Hydrophilic surface: 124.123

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.