MMsINC Database Search


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MMsINC code: MMs00838995

Type: Tautomer
Formula: C₁₉H₁₅N₃S

SMILES:

s1cccc1C1n2c(nc3c2cccc3)-c2c(N1C)cccc2

InChI:

InChI=1/C19H15N3S/c1-21-15-9-4-2-7-13(15)18-20-14-8-3-5-10-16(14)22(18)19(21)17-11-6-12-23-17/h2-12,19H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.444 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -5.9158	SlogP: 4.857	Reactive groups: 0

Topological Properties
Globularity: 0.270825	Sterimol/B1: 2.20902	Sterimol/B2: 3.97147	Sterimol/B3: 6.73935
Sterimol/B4: 6.8791	Sterimol/L: 13.7368

Surface and Volume Properties
Accessible surface: 526.029	Positive charged surface: 298.316	Negative charged surface: 227.712	Volume: 300.625
Hydrophobic surface: 502.05	Hydrophilic surface: 23.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00838994
CHEMDIV-ZINC00203672