MMsINC Database Search


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MMsINC code: MMs00961203

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCn2c(nc3c2cccc3)C1)c1ccc(OC)cc1

InChI:

InChI=1/C17H17N3O3S/c1-23-13-6-8-14(9-7-13)24(21,22)19-10-11-20-16-5-3-2-4-15(16)18-17(20)12-19/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1674 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.41109	SlogP: 2.7822	Reactive groups: 0

Topological Properties
Globularity: 0.0439837	Sterimol/B1: 2.17396	Sterimol/B2: 3.44851	Sterimol/B3: 4.61797
Sterimol/B4: 5.48175	Sterimol/L: 18.5873

Surface and Volume Properties
Accessible surface: 564.938	Positive charged surface: 352.642	Negative charged surface: 212.295	Volume: 307.375
Hydrophobic surface: 469.994	Hydrophilic surface: 94.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.