MMsINC Database Search


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MMsINC code: MMs01050677

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCCOC)C

InChI:

InChI=1/C17H24N2O5S/c1-24-10-5-9-18-16(20)15(8-11-25(2,22)23)19-12-13-6-3-4-7-14(13)17(19)21/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8711 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.37734	SlogP: 0.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0653952	Sterimol/B1: 3.86422	Sterimol/B2: 3.88383	Sterimol/B3: 4.62482
Sterimol/B4: 7.80313	Sterimol/L: 18.3978

Surface and Volume Properties
Accessible surface: 655.011	Positive charged surface: 432.847	Negative charged surface: 222.164	Volume: 338.625
Hydrophobic surface: 518.786	Hydrophilic surface: 136.225

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.