MMsINC Database Search


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MMsINC code: MMs00318249

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(CC(=O)NCC(OCC)=O)c1nc2c(cc1C)cc(OCC)cc2

InChI:

InChI=1/C18H22N2O4S/c1-4-23-14-6-7-15-13(9-14)8-12(3)18(20-15)25-11-16(21)19-10-17(22)24-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6684 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.75209	SlogP: 2.71332	Reactive groups: 1

Topological Properties
Globularity: 0.00759559	Sterimol/B1: 2.37561	Sterimol/B2: 2.51313	Sterimol/B3: 2.57102
Sterimol/B4: 9.53376	Sterimol/L: 21.476

Surface and Volume Properties
Accessible surface: 682.559	Positive charged surface: 455.129	Negative charged surface: 221.771	Volume: 343.625
Hydrophobic surface: 488.002	Hydrophilic surface: 194.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.