MMsINC Database Search


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MMsINC code: MMs00399913

Type: Tautomer
Formula: C₁₉H₁₆N₄S

SMILES:

S(Cc1ncccc1)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H16N4S/c1-13-5-7-16-17(10-13)23-19(22-16)14-6-8-18(21-11-14)24-12-15-4-2-3-9-20-15/h2-11H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8096 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.70136	SlogP: 4.88702	Reactive groups: 0

Topological Properties
Globularity: 0.0180878	Sterimol/B1: 2.42442	Sterimol/B2: 3.50806	Sterimol/B3: 3.77594
Sterimol/B4: 6.34786	Sterimol/L: 21.0703

Surface and Volume Properties
Accessible surface: 611.047	Positive charged surface: 377.995	Negative charged surface: 233.052	Volume: 319.75
Hydrophobic surface: 519.741	Hydrophilic surface: 91.306

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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Parent related molecule:

MMs00399912
ASINEX-ZINC04903485