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MMsINC code: MMs02700273

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S=C1NC(=O)/C(=C/c2c3c(n(c2)CC)cccc3)/C(=O)N1CC

InChI:

InChI=1/C17H17N3O2S/c1-3-19-10-11(12-7-5-6-8-14(12)19)9-13-15(21)18-17(23)20(4-2)16(13)22/h5-10H,3-4H2,1-2H3,(H,18,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0885 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.79672	SlogP: 2.5742	Reactive groups: 0

Topological Properties
Globularity: 0.168094	Sterimol/B1: 2.44977	Sterimol/B2: 2.51352	Sterimol/B3: 5.7851
Sterimol/B4: 7.50361	Sterimol/L: 14.9244

Surface and Volume Properties
Accessible surface: 554.214	Positive charged surface: 319.726	Negative charged surface: 229.153	Volume: 305.875
Hydrophobic surface: 358.017	Hydrophilic surface: 196.197

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.