MMsINC Database Search


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MMsINC code: MMs00774356

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)C)c1cc(OCC)c(OCCC)cc1

InChI:

InChI=1/C18H24N2O4S/c1-5-9-24-13-8-7-12(10-14(13)23-6-2)16-15(17(21)22-4)11(3)19-18(25)20-16/h7-8,10,16H,5-6,9H2,1-4H3,(H2,19,20,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9625 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.69115	SlogP: 2.9354	Reactive groups: 0

Topological Properties
Globularity: 0.152947	Sterimol/B1: 3.23535	Sterimol/B2: 3.53449	Sterimol/B3: 6.04948
Sterimol/B4: 9.45711	Sterimol/L: 15.599

Surface and Volume Properties
Accessible surface: 636.301	Positive charged surface: 425.739	Negative charged surface: 210.561	Volume: 344.875
Hydrophobic surface: 441.886	Hydrophilic surface: 194.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.