MMsINC Database Search


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MMsINC code: MMs02658866

Type: Neutral
Formula: C₁₈H₁₄N₆S

SMILES:

S(N)c1nc(N)c2nc(c(nc2n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N6S/c19-16-15-17(24-18(23-16)25-20)22-14(12-9-5-2-6-10-12)13(21-15)11-7-3-1-4-8-11/h1-10H,20H2,(H2,19,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.544 kcal/mol

Physical Properties
Molecular Weight: 346.418 g/mol	logS: -7.35556	SlogP: 3.3018	Reactive groups: 0

Topological Properties
Globularity: 0.0649712	Sterimol/B1: 2.84992	Sterimol/B2: 2.96503	Sterimol/B3: 3.30576
Sterimol/B4: 8.3969	Sterimol/L: 15.0257

Surface and Volume Properties
Accessible surface: 574.345	Positive charged surface: 327.912	Negative charged surface: 241.684	Volume: 314.5
Hydrophobic surface: 363.281	Hydrophilic surface: 211.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.