MMsINC Database Search


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MMsINC code: MMs03109984

Type: Neutral
Formula: C₁₈H₁₈N₄OS

SMILES:

s1cccc1CNc1nc(ncc1)-c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C18H18N4OS/c1-22(2)18(23)14-7-5-13(6-8-14)17-19-10-9-16(21-17)20-12-15-4-3-11-24-15/h3-11H,12H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4934 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -4.69583	SlogP: 3.7854	Reactive groups: 0

Topological Properties
Globularity: 0.0229405	Sterimol/B1: 3.02141	Sterimol/B2: 3.48502	Sterimol/B3: 3.69967
Sterimol/B4: 6.95119	Sterimol/L: 19.5138

Surface and Volume Properties
Accessible surface: 612.382	Positive charged surface: 393.924	Negative charged surface: 212.952	Volume: 323
Hydrophobic surface: 521.667	Hydrophilic surface: 90.715

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.