MMsINC Database Search


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MMsINC code: MMs00466955

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H22N2O4S/c1-9(2)7-18-15(20)11-8-24-17-10-5-6-12(22-3)14(23-4)13(10)16(21)19(11)17/h5-6,9,11,17H,7-8H2,1-4H3,(H,18,20)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.483 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.57295	SlogP: 2.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0436004	Sterimol/B1: 3.50929	Sterimol/B2: 3.6426	Sterimol/B3: 3.90932
Sterimol/B4: 6.43388	Sterimol/L: 18.9298

Surface and Volume Properties
Accessible surface: 601.884	Positive charged surface: 434.241	Negative charged surface: 167.644	Volume: 325.75
Hydrophobic surface: 441.435	Hydrophilic surface: 160.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.