MMsINC Database Search


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MMsINC code: MMs01706097

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S

SMILES:

S1(=O)(=O)CC(NC(=O)CN(C(=O)c2c(noc2C)-c2ccccc2)CC)CC1

InChI:

InChI=1/C19H23N3O5S/c1-3-22(11-16(23)20-15-9-10-28(25,26)12-15)19(24)17-13(2)27-21-18(17)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2924 kcal/mol

Physical Properties
Molecular Weight: 405.475 g/mol	logS: -3.7415	SlogP: 1.41542	Reactive groups: 0

Topological Properties
Globularity: 0.113111	Sterimol/B1: 2.32693	Sterimol/B2: 2.41453	Sterimol/B3: 5.64826
Sterimol/B4: 9.24994	Sterimol/L: 15.5042

Surface and Volume Properties
Accessible surface: 627.368	Positive charged surface: 351.357	Negative charged surface: 276.011	Volume: 363.625
Hydrophobic surface: 455.953	Hydrophilic surface: 171.415

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