MMsINC Database Search


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MMsINC code: MMs00926440

Type: Neutral
Formula: C₁₈H₂₄N₂O₅S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)NCCCOC

InChI:

InChI=1/C18H24N2O5S/c1-13-16(11-26(22)12-17(21)19-8-5-9-23-2)20-18(25-13)14-6-4-7-15(10-14)24-3/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,19,21)/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.95 kcal/mol

Physical Properties
Molecular Weight: 380.465 g/mol	logS: -4.15295	SlogP: 2.32642	Reactive groups: 0

Topological Properties
Globularity: 0.0250101	Sterimol/B1: 2.28794	Sterimol/B2: 2.6273	Sterimol/B3: 4.29569
Sterimol/B4: 8.15136	Sterimol/L: 24.7707

Surface and Volume Properties
Accessible surface: 707.247	Positive charged surface: 530.619	Negative charged surface: 176.628	Volume: 356.875
Hydrophobic surface: 586.729	Hydrophilic surface: 120.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.