MMsINC Database Search


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MMsINC code: MMs01884930

Type: Neutral
Formula: C₁₈H₁₈N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)N\N=C\c1ccccc1)C)c1ccc(N)cc1

InChI:

InChI=1/C18H18N6O2S/c1-13-11-17(23-20-12-14-5-3-2-4-6-14)22-18(21-13)24-27(25,26)16-9-7-15(19)8-10-16/h2-12H,19H2,1H3,(H2,21,22,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8602 kcal/mol

Physical Properties
Molecular Weight: 382.448 g/mol	logS: -4.51888	SlogP: 2.61402	Reactive groups: 0

Topological Properties
Globularity: 0.198	Sterimol/B1: 2.34364	Sterimol/B2: 3.97537	Sterimol/B3: 5.79158
Sterimol/B4: 9.5831	Sterimol/L: 15.55

Surface and Volume Properties
Accessible surface: 621.249	Positive charged surface: 370.575	Negative charged surface: 250.675	Volume: 345.5
Hydrophobic surface: 412.228	Hydrophilic surface: 209.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.