MMsINC Database Search


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MMsINC code: MMs01790435

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCCOC

InChI:

InChI=1/C17H22N2O5S/c1-22-8-4-7-18-15(20)11-9-25-17-10-5-6-12(23-2)14(24-3)13(10)16(21)19(11)17/h5-6,11,17H,4,7-9H2,1-3H3,(H,18,20)/t11-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.271 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.18661	SlogP: 1.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0440268	Sterimol/B1: 2.29967	Sterimol/B2: 4.29294	Sterimol/B3: 5.49576
Sterimol/B4: 5.55409	Sterimol/L: 21.2724

Surface and Volume Properties
Accessible surface: 640.087	Positive charged surface: 497.504	Negative charged surface: 142.582	Volume: 337.125
Hydrophobic surface: 509.852	Hydrophilic surface: 130.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.