MMsINC Database Search


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MMsINC code: MMs01980229

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H22N2O4S/c1-6-23-16(20)14-10(2)19(3)17(24)18-15(14)11-7-8-12(21-4)13(9-11)22-5/h7-9,15H,6H2,1-5H3,(H,18,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7984 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.29312	SlogP: 2.4974	Reactive groups: 0

Topological Properties
Globularity: 0.204501	Sterimol/B1: 2.26987	Sterimol/B2: 3.52018	Sterimol/B3: 5.1609
Sterimol/B4: 9.3622	Sterimol/L: 13.3799

Surface and Volume Properties
Accessible surface: 569.618	Positive charged surface: 410.376	Negative charged surface: 159.242	Volume: 328.625
Hydrophobic surface: 427.583	Hydrophilic surface: 142.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.