MMsINC Database Search


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MMsINC code: MMs01558778

Type: Neutral
Formula: C₁₈H₁₈N₄OS₂

SMILES:

s1c2cc(OCC)ccc2nc1SCc1nc2n(c1)C(=CC(=N2)C)C

InChI:

InChI=1/C18H18N4OS2/c1-4-23-14-5-6-15-16(8-14)25-18(21-15)24-10-13-9-22-12(3)7-11(2)19-17(22)20-13/h5-9H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.717 kcal/mol

Physical Properties
Molecular Weight: 370.501 g/mol	logS: -6.28208	SlogP: 5.417	Reactive groups: 0

Topological Properties
Globularity: 0.0255138	Sterimol/B1: 3.17604	Sterimol/B2: 4.391	Sterimol/B3: 4.50205
Sterimol/B4: 5.08988	Sterimol/L: 22.0947

Surface and Volume Properties
Accessible surface: 651.71	Positive charged surface: 378.467	Negative charged surface: 273.244	Volume: 342.5
Hydrophobic surface: 493.909	Hydrophilic surface: 157.801

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.