MMsINC Database Search


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MMsINC code: MMs02068031

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S1(=O)(=O)N(C(C(=O)Nc2ccc(OCC)cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O5S/c1-3-25-14-10-8-13(9-11-14)19-17(21)12(2)20-18(22)15-6-4-5-7-16(15)26(20,23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4516 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -4.5277	SlogP: 2.257	Reactive groups: 0

Topological Properties
Globularity: 0.0519551	Sterimol/B1: 2.92038	Sterimol/B2: 3.79039	Sterimol/B3: 4.43486
Sterimol/B4: 6.64028	Sterimol/L: 19.2276

Surface and Volume Properties
Accessible surface: 619.359	Positive charged surface: 339.927	Negative charged surface: 279.431	Volume: 327.375
Hydrophobic surface: 454.095	Hydrophilic surface: 165.264

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