MMsINC Database Search


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MMsINC code: MMs01228334

Type: Tautomer
Formula: C₁₅H₁₂N₄S

SMILES:

S(Cc1nc2n(c1)C=CC=C2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N4S/c1-2-6-13-12(5-1)17-15(18-13)20-10-11-9-19-8-4-3-7-14(19)16-11/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4821 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -4.57938	SlogP: 3.8156	Reactive groups: 0

Topological Properties
Globularity: 0.0413835	Sterimol/B1: 3.69968	Sterimol/B2: 3.82191	Sterimol/B3: 4.0461
Sterimol/B4: 4.17744	Sterimol/L: 17.8527

Surface and Volume Properties
Accessible surface: 523.041	Positive charged surface: 283.932	Negative charged surface: 239.109	Volume: 260.5
Hydrophobic surface: 397.601	Hydrophilic surface: 125.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01228333
ENAMINE-ZINC00312839