MMsINC Database Search


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MMsINC code: MMs01754144

Type: Neutral
Formula: C₁₈H₁₆N₄OS

SMILES:

S=C(N\N=C\c1nc2c(cc1)cccc2OCc1ccccc1)N

InChI:

InChI=1/C18H16N4OS/c19-18(24)22-20-11-15-10-9-14-7-4-8-16(17(14)21-15)23-12-13-5-2-1-3-6-13/h1-11H,12H2,(H3,19,22,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3708 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -5.1307	SlogP: 3.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0626822	Sterimol/B1: 3.61702	Sterimol/B2: 3.62043	Sterimol/B3: 6.49631
Sterimol/B4: 8.90309	Sterimol/L: 14.4175

Surface and Volume Properties
Accessible surface: 602.508	Positive charged surface: 330.188	Negative charged surface: 266.92	Volume: 317.75
Hydrophobic surface: 398.279	Hydrophilic surface: 204.229

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.