MMsINC Database Search


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MMsINC code: MMs01685508

Type: Neutral
Formula: C₁₉H₁₇N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C19H17N3O6S/c1-29(27,28)20-15-9-7-14(8-10-15)16(23)12-22-18(25)17(24)21(19(22)26)11-13-5-3-2-4-6-13/h2-10,20H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7729 kcal/mol

Physical Properties
Molecular Weight: 415.426 g/mol	logS: -4.02094	SlogP: 1.4982	Reactive groups: 0

Topological Properties
Globularity: 0.0519173	Sterimol/B1: 2.43445	Sterimol/B2: 3.52451	Sterimol/B3: 5.14371
Sterimol/B4: 6.27332	Sterimol/L: 19.8885

Surface and Volume Properties
Accessible surface: 645.62	Positive charged surface: 331.221	Negative charged surface: 314.399	Volume: 355.875
Hydrophobic surface: 404.582	Hydrophilic surface: 241.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.