MMsINC Database Search


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MMsINC code: MMs00104472

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)C)-c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7192 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.2992	SlogP: 3.28994	Reactive groups: 0

Topological Properties
Globularity: 0.187113	Sterimol/B1: 2.61512	Sterimol/B2: 3.49667	Sterimol/B3: 6.64412
Sterimol/B4: 7.25569	Sterimol/L: 15.0008

Surface and Volume Properties
Accessible surface: 560.36	Positive charged surface: 284.815	Negative charged surface: 275.546	Volume: 301.625
Hydrophobic surface: 479.829	Hydrophilic surface: 80.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.