MMsINC Database Search


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MMsINC code: MMs01200156

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1C(C)C(=O)N(CC(=O)NC2CC2)C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H22N2O4S/c1-10-16(21)19(9-15(20)18-12-5-6-12)17(24-10)11-4-7-13(22-2)14(8-11)23-3/h4,7-8,10,12,17H,5-6,9H2,1-3H3,(H,18,20)/t10-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6391 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.59939	SlogP: 2.0404	Reactive groups: 0

Topological Properties
Globularity: 0.268352	Sterimol/B1: 2.41809	Sterimol/B2: 4.45103	Sterimol/B3: 5.08076
Sterimol/B4: 10.0754	Sterimol/L: 14.6813

Surface and Volume Properties
Accessible surface: 620.578	Positive charged surface: 434.729	Negative charged surface: 185.849	Volume: 328.875
Hydrophobic surface: 430.609	Hydrophilic surface: 189.969

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.