MMsINC Database Search


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MMsINC code: MMs01993470

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N\N=C\1/Oc2c(C=C/1C(=O)N)cccc2OC)c1ccc(cc1)C

InChI:

InChI=1/C18H17N3O5S/c1-11-6-8-13(9-7-11)27(23,24)21-20-18-14(17(19)22)10-12-4-3-5-15(25-2)16(12)26-18/h3-10,21H,1-2H3,(H2,19,22)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.721 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -5.7051	SlogP: 1.55672	Reactive groups: 0

Topological Properties
Globularity: 0.0501847	Sterimol/B1: 2.51699	Sterimol/B2: 5.65199	Sterimol/B3: 5.84109
Sterimol/B4: 5.93768	Sterimol/L: 17.2308

Surface and Volume Properties
Accessible surface: 608.805	Positive charged surface: 354.635	Negative charged surface: 254.17	Volume: 335.25
Hydrophobic surface: 429.039	Hydrophilic surface: 179.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.