MMsINC Database Search


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MMsINC code: MMs01688658

Type: Neutral
Formula: C₁₈H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)N(C(C)C)CC(=O)N

InChI:

InChI=1/C18H27N3O5S/c1-12(2)21(11-17(19)22)18(23)15-6-5-7-16(8-15)27(24,25)20-9-13(3)26-14(4)10-20/h5-8,12-14H,9-11H2,1-4H3,(H2,19,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.948 kcal/mol

Physical Properties
Molecular Weight: 397.496 g/mol	logS: -3.21746	SlogP: 0.8204	Reactive groups: 0

Topological Properties
Globularity: 0.169331	Sterimol/B1: 1.98058	Sterimol/B2: 3.34112	Sterimol/B3: 5.8628
Sterimol/B4: 8.54632	Sterimol/L: 14.635

Surface and Volume Properties
Accessible surface: 611.335	Positive charged surface: 395.512	Negative charged surface: 215.824	Volume: 361.75
Hydrophobic surface: 357.298	Hydrophilic surface: 254.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.