MMsINC Database Search


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MMsINC code: MMs00101098

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(C(C(N)C(O)=O)(C)C)C1CC(=O)N(C1=O)c1c(cccc1C)C

InChI:

InChI=1/C17H22N2O4S/c1-9-6-5-7-10(2)13(9)19-12(20)8-11(15(19)21)24-17(3,4)14(18)16(22)23/h5-7,11,14H,8,18H2,1-4H3,(H,22,23)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.192 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.55349	SlogP: 1.85904	Reactive groups: 0

Topological Properties
Globularity: 0.0883844	Sterimol/B1: 2.39981	Sterimol/B2: 3.82537	Sterimol/B3: 4.24648
Sterimol/B4: 7.03063	Sterimol/L: 16.5907

Surface and Volume Properties
Accessible surface: 558.748	Positive charged surface: 311.453	Negative charged surface: 247.295	Volume: 323
Hydrophobic surface: 330.009	Hydrophilic surface: 228.739

Pharmacophoric Properties
Hydrogen bond donors: 3	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.