MMsINC Database Search


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MMsINC code: MMs00938727

Type: Tautomer
Formula: C₂₀H₁₈N₄S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccccc1C

InChI:

InChI=1/C20H18N4S/c1-14-5-3-4-6-17(14)22-20-19(15-7-9-16(25-2)10-8-15)23-18-13-21-11-12-24(18)20/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.399 kcal/mol

Physical Properties
Molecular Weight: 346.458 g/mol	logS: -5.5126	SlogP: 5.18472	Reactive groups: 0

Topological Properties
Globularity: 0.121945	Sterimol/B1: 2.2589	Sterimol/B2: 3.44908	Sterimol/B3: 6.2376
Sterimol/B4: 8.76114	Sterimol/L: 15.7772

Surface and Volume Properties
Accessible surface: 592.936	Positive charged surface: 354.348	Negative charged surface: 238.587	Volume: 337.375
Hydrophobic surface: 487.042	Hydrophilic surface: 105.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00938726
CHEMDIV-ZINC04597380