MMsINC Database Search


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MMsINC code: MMs02667474

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1n[nH]c(c1)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2S/c1-12-3-7-14(8-4-12)16-11-17(19-18-16)20-23(21,22)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5468 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.13704	SlogP: 3.49434	Reactive groups: 0

Topological Properties
Globularity: 0.0661981	Sterimol/B1: 2.9789	Sterimol/B2: 3.99055	Sterimol/B3: 4.55529
Sterimol/B4: 6.39147	Sterimol/L: 17.0253

Surface and Volume Properties
Accessible surface: 574.143	Positive charged surface: 304.662	Negative charged surface: 269.481	Volume: 304.625
Hydrophobic surface: 440.434	Hydrophilic surface: 133.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.