MMsINC Database Search


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MMsINC code: MMs03210559

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(C)C)cc1)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4613 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.56267	SlogP: 3.1016	Reactive groups: 0

Topological Properties
Globularity: 0.215332	Sterimol/B1: 2.39846	Sterimol/B2: 4.64195	Sterimol/B3: 4.6466
Sterimol/B4: 7.10818	Sterimol/L: 13.7726

Surface and Volume Properties
Accessible surface: 542.063	Positive charged surface: 357.664	Negative charged surface: 180.13	Volume: 300.875
Hydrophobic surface: 462.076	Hydrophilic surface: 79.987

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.