MMsINC Database Search


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MMsINC code: MMs03107725

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCc2ccccc2)ccn1)C

InChI:

InChI=1/C18H18N4O2S/c1-25(23,24)22-16-9-5-8-15(12-16)18-19-11-10-17(21-18)20-13-14-6-3-2-4-7-14/h2-12,22H,13H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0715 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.687	SlogP: 3.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0484803	Sterimol/B1: 2.15121	Sterimol/B2: 4.84768	Sterimol/B3: 5.24989
Sterimol/B4: 5.40055	Sterimol/L: 19.545

Surface and Volume Properties
Accessible surface: 620.48	Positive charged surface: 364.303	Negative charged surface: 251.258	Volume: 327.625
Hydrophobic surface: 475.383	Hydrophilic surface: 145.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.