MMsINC Database Search


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MMsINC code: MMs01685598

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC(=O)N1c2c(NC(=O)CC1C)cccc2)c1ncccc1

InChI:

InChI=1/C17H17N3O2S/c1-12-10-15(21)19-13-6-2-3-7-14(13)20(12)17(22)11-23-16-8-4-5-9-18-16/h2-9,12H,10-11H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0836 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.9099	SlogP: 2.9376	Reactive groups: 0

Topological Properties
Globularity: 0.132039	Sterimol/B1: 2.22508	Sterimol/B2: 2.87752	Sterimol/B3: 6.38295
Sterimol/B4: 7.48056	Sterimol/L: 14.7338

Surface and Volume Properties
Accessible surface: 551.602	Positive charged surface: 327.019	Negative charged surface: 224.582	Volume: 304.75
Hydrophobic surface: 399.734	Hydrophilic surface: 151.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.