MMsINC Database Search


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MMsINC code: MMs03250974

Type: Neutral
Formula: C₁₈H₁₈N₄OS

SMILES:

S(=O)(Cc1nc(nc(NCc2ccccc2)c1)-c1ccncc1)C

InChI:

InChI=1/C18H18N4OS/c1-24(23)13-16-11-17(20-12-14-5-3-2-4-6-14)22-18(21-16)15-7-9-19-10-8-15/h2-11H,12-13H2,1H3,(H,20,21,22)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7737 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -3.97801	SlogP: 3.562	Reactive groups: 0

Topological Properties
Globularity: 0.0578524	Sterimol/B1: 2.05453	Sterimol/B2: 3.38542	Sterimol/B3: 4.03436
Sterimol/B4: 12.0021	Sterimol/L: 16.5797

Surface and Volume Properties
Accessible surface: 617.848	Positive charged surface: 409.346	Negative charged surface: 202.469	Volume: 325.25
Hydrophobic surface: 522.109	Hydrophilic surface: 95.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.