MMsINC Database Search


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MMsINC code: MMs01238256

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H22N2O4S/c1-9(2)8-23-16(21)14-10(3)18-17(24)19-15(14)11-5-6-12(20)13(7-11)22-4/h5-7,9,15,20H,8H2,1-4H3,(H2,18,19,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4179 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.15338	SlogP: 2.4883	Reactive groups: 0

Topological Properties
Globularity: 0.255285	Sterimol/B1: 2.54531	Sterimol/B2: 3.79335	Sterimol/B3: 5.1667
Sterimol/B4: 10.2421	Sterimol/L: 13.7337

Surface and Volume Properties
Accessible surface: 588.505	Positive charged surface: 368.262	Negative charged surface: 220.244	Volume: 327.625
Hydrophobic surface: 351.416	Hydrophilic surface: 237.089

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.