MMsINC Database Search


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MMsINC code: MMs02766438

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

S=C(Nc1nc(cc(n1)-c1ccc(OC)cc1)-c1ccccc1O)N

InChI:

InChI=1/C18H16N4O2S/c1-24-12-8-6-11(7-9-12)14-10-15(13-4-2-3-5-16(13)23)21-18(20-14)22-17(19)25/h2-10,23H,1H3,(H3,19,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.068 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -6.55264	SlogP: 3.1803	Reactive groups: 0

Topological Properties
Globularity: 0.00404489	Sterimol/B1: 2.37237	Sterimol/B2: 2.383	Sterimol/B3: 4.24689
Sterimol/B4: 9.564	Sterimol/L: 16.6258

Surface and Volume Properties
Accessible surface: 586.25	Positive charged surface: 351.98	Negative charged surface: 222.604	Volume: 321.125
Hydrophobic surface: 370.22	Hydrophilic surface: 216.03

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.