MMsINC Database Search


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MMsINC code: MMs01714156

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S=C1NC(C(C(OC(C)(C)C)=O)=C(N1)C)c1cc(OC)ccc1

InChI:

InChI=1/C17H22N2O3S/c1-10-13(15(20)22-17(2,3)4)14(19-16(23)18-10)11-7-6-8-12(9-11)21-5/h6-9,14H,1-5H3,(H2,18,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9993 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.76621	SlogP: 2.9252	Reactive groups: 0

Topological Properties
Globularity: 0.170224	Sterimol/B1: 2.54431	Sterimol/B2: 4.58791	Sterimol/B3: 5.31467
Sterimol/B4: 6.90412	Sterimol/L: 13.7965

Surface and Volume Properties
Accessible surface: 554.161	Positive charged surface: 342.032	Negative charged surface: 212.129	Volume: 320
Hydrophobic surface: 374.597	Hydrophilic surface: 179.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.