MMsINC Database Search


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MMsINC code: MMs01882180

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S=C1NC(C(C(OC(C)(C)C)=O)=C(N1)C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H22N2O4S/c1-9-13(15(21)23-17(2,3)4)14(19-16(24)18-9)10-6-7-11(20)12(8-10)22-5/h6-8,14,20H,1-5H3,(H2,18,19,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5181 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.40426	SlogP: 2.6308	Reactive groups: 0

Topological Properties
Globularity: 0.316682	Sterimol/B1: 2.30266	Sterimol/B2: 3.27779	Sterimol/B3: 5.32509
Sterimol/B4: 9.85841	Sterimol/L: 13.2247

Surface and Volume Properties
Accessible surface: 564.697	Positive charged surface: 361.798	Negative charged surface: 202.899	Volume: 327.125
Hydrophobic surface: 335.18	Hydrophilic surface: 229.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.