MMsINC Database Search


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MMsINC code: MMs01486244

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S₂

SMILES:

s1c2ncnc(SC(C(=O)Nc3ccccc3OC)C)c2c(C)c1C

InChI:

InChI=1/C18H19N3O2S2/c1-10-11(2)24-17-15(10)18(20-9-19-17)25-12(3)16(22)21-13-7-5-6-8-14(13)23-4/h5-9,12H,1-4H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.936 kcal/mol

Physical Properties
Molecular Weight: 373.501 g/mol	logS: -6.73321	SlogP: 4.43604	Reactive groups: 0

Topological Properties
Globularity: 0.0777286	Sterimol/B1: 2.64682	Sterimol/B2: 3.93493	Sterimol/B3: 4.64075
Sterimol/B4: 7.66437	Sterimol/L: 17.4661

Surface and Volume Properties
Accessible surface: 625.52	Positive charged surface: 390.478	Negative charged surface: 230.305	Volume: 341.75
Hydrophobic surface: 490.964	Hydrophilic surface: 134.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.