MMsINC Database Search


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MMsINC code: MMs01053850

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC)c1ccc(-n2nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5642 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.18977	SlogP: 3.23547	Reactive groups: 0

Topological Properties
Globularity: 0.148302	Sterimol/B1: 2.41776	Sterimol/B2: 2.54309	Sterimol/B3: 5.70429
Sterimol/B4: 8.13577	Sterimol/L: 15.3073

Surface and Volume Properties
Accessible surface: 563.517	Positive charged surface: 315.441	Negative charged surface: 248.076	Volume: 304.5
Hydrophobic surface: 427.393	Hydrophilic surface: 136.124

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.