MMsINC Database Search


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MMsINC code: MMs00574127

Type: Neutral
Formula: C₁₈H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(NC2CC(=O)N(CC)C2=O)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H25N3O5S/c1-3-21-17(22)12-16(18(21)23)19-13-8-10-20(11-9-13)27(24,25)15-6-4-14(26-2)5-7-15/h4-7,13,16,19H,3,8-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3507 kcal/mol

Physical Properties
Molecular Weight: 395.48 g/mol	logS: -2.48	SlogP: 0.5853	Reactive groups: 0

Topological Properties
Globularity: 0.113325	Sterimol/B1: 2.33399	Sterimol/B2: 4.32436	Sterimol/B3: 6.0363
Sterimol/B4: 6.78635	Sterimol/L: 16.7399

Surface and Volume Properties
Accessible surface: 627.607	Positive charged surface: 426.213	Negative charged surface: 201.394	Volume: 358.75
Hydrophobic surface: 458.756	Hydrophilic surface: 168.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.