MMsINC Database Search


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MMsINC code: MMs02610237

Type: Neutral
Formula: C₁₈H₁₈N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N2CCOCC2)c1)C

InChI:

InChI=1/C18H18N4OS/c1-13-20-16(10-18(21-13)22-4-6-23-7-5-22)14-9-15(12-19-11-14)17-3-2-8-24-17/h2-3,8-12H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.656 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -3.99615	SlogP: 3.41212	Reactive groups: 0

Topological Properties
Globularity: 0.0164436	Sterimol/B1: 1.969	Sterimol/B2: 3.03412	Sterimol/B3: 3.07296
Sterimol/B4: 8.28774	Sterimol/L: 18.0963

Surface and Volume Properties
Accessible surface: 588.94	Positive charged surface: 393.758	Negative charged surface: 189.59	Volume: 320.875
Hydrophobic surface: 517.829	Hydrophilic surface: 71.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.